Small molecule hydration free energies in explicit solvent: An extensive test of atomistic
simulations: Supporting Information
David L. Mobley, Christopher I. Bayly, Matthew D. Cooper, Michael R. Shirts, and Ken A. Dill
Draft date November 19, 2008
Table 1 shows the full computed (∆Ghyd. ) and experimental (∆Gexpt. ) hydration free energies for all of the compounds in the test set
with the original GAFF parameters. It includes the breakdown into electrostatic components (∆Gelec. ) and nonpolar components (∆Gvdw. ).
Computed uncertainties are provided.
TABLE 1:: Computed and experimental hydration free energies and components.
Molecule name
1112 tetrachloroethane
111 trichloroethane
111 trifluoro 222 trimethoxyethane
111 trifluoropropan 2 ol
111 trimethoxyethane
1122 tetrachloroethane
112 trichloro 122 trifluoroethane
112 trichloroethane
11 diacetoxyethane
11 dichloroethane
11 dichloroethene
11 diethoxyethane
11 difluoroethane
1234 tetrachlorobenzene
1235 tetrachlorobenzene
123 trichlorobenzene
123 trimethylbenzene
1245 tetrachlorobenzene
124 trichlorobenzene
124 trimethylbenzene
12 diacetoxyethane
12 dibromoethane
12 dichlorobenzene
12 dichloroethane
12 dichloropropane
12 diethoxyethane
12 dimethoxyethane
12 ethanediol
135 trichlorobenzene
135 trimethylbenzene
13 dichlorobenzene
13 dichloropropane
13 dimethylnaphthalene
14 dichlorobenzene
14 dichlorobutane
14 dimethyl piperazine
14 dimethylnaphthalene
14 dioxane
1 bromo 2 chloroethane
1 bromo 2 methylpropane
1 bromobutane
1 bromoheptane
1 bromohexane

∆Gelec.
−1.43 ± 0.01
−1.13 ± 0.00
−4.57 ± 0.01
−6.05 ± 0.02
−5.55 ± 0.01
−1.88 ± 0.03
−0.32 ± 0.00
−2.01 ± 0.02
−9.52 ± 0.09
−1.64 ± 0.01
−0.85 ± 0.00
−4.57 ± 0.01
−2.41 ± 0.01
−1.25 ± 0.01
−0.92 ± 0.00
−1.67 ± 0.01
−2.79 ± 0.01
−0.97 ± 0.00
−1.35 ± 0.00
−2.75 ± 0.01
−9.93 ± 0.02
−1.60 ± 0.01
−1.96 ± 0.01
−2.15 ± 0.01
−2.13 ± 0.01
−5.47 ± 0.01
−5.29 ± 0.01
−8.71 ± 0.02
−0.96 ± 0.00
−2.73 ± 0.01
−1.60 ± 0.01
−2.18 ± 0.01
−4.50 ± 0.01
−1.63 ± 0.01
−2.38 ± 0.01
−8.20 ± 0.02
−4.50 ± 0.01
−4.71 ± 0.01
−1.77 ± 0.01
−0.95 ± 0.01
−0.97 ± 0.00
−0.97 ± 0.00
−0.97 ± 0.00

1

∆Gvdw.
1.54 ± 0.02
1.88 ± 0.02
2.31 ± 0.02
2.49 ± 0.02
1.66 ± 0.02
1.47 ± 0.02
1.85 ± 0.02
1.51 ± 0.02
1.62 ± 0.03
1.81 ± 0.02
2.09 ± 0.02
2.39 ± 0.02
2.60 ± 0.02
0.93 ± 0.02
0.90 ± 0.02
1.29 ± 0.02
2.14 ± 0.02
1.22 ± 0.02
1.17 ± 0.02
2.39 ± 0.02
1.61 ± 0.03
1.79 ± 0.02
1.32 ± 0.02
1.63 ± 0.02
1.93 ± 0.02
2.39 ± 0.03
1.93 ± 0.02
1.09 ± 0.02
1.41 ± 0.02
2.77 ± 0.02
1.61 ± 0.02
1.80 ± 0.02
1.71 ± 0.03
1.53 ± 0.02
2.11 ± 0.02
0.80 ± 0.02
1.21 ± 0.03
0.36 ± 0.02
1.79 ± 0.02
2.19 ± 0.02
2.65 ± 0.02
2.63 ± 0.03
2.75 ± 0.02

∆Ghyd.
0.11 ± 0.02
0.75 ± 0.02
−2.26 ± 0.02
−3.56 ± 0.03
−3.89 ± 0.02
−0.41 ± 0.04
1.53 ± 0.02
−0.50 ± 0.03
−7.90 ± 0.10
0.17 ± 0.02
1.24 ± 0.02
−2.18 ± 0.02
0.19 ± 0.02
−0.32 ± 0.02
−0.02 ± 0.02
−0.38 ± 0.02
−0.65 ± 0.02
0.25 ± 0.02
−0.18 ± 0.02
−0.36 ± 0.02
−8.32 ± 0.04
0.19 ± 0.02
−0.64 ± 0.02
−0.52 ± 0.02
−0.20 ± 0.02
−3.08 ± 0.03
−3.36 ± 0.02
−7.62 ± 0.03
0.45 ± 0.02
0.04 ± 0.02
0.01 ± 0.02
−0.38 ± 0.02
−2.79 ± 0.03
−0.10 ± 0.02
−0.27 ± 0.02
−7.40 ± 0.03
−3.29 ± 0.03
−4.35 ± 0.02
0.02 ± 0.02
1.24 ± 0.02
1.68 ± 0.02
1.66 ± 0.03
1.78 ± 0.02

∆Gexpt.
-1.28
-0.19
-0.80
-4.16
-4.42
-2.47
1.77
-1.99
-4.97
-0.84
0.25
-3.28
-0.11
-1.34
-1.62
-1.24
-1.21
-1.34
-1.12
-0.86
-6.34
-2.33
-1.36
-1.79
-1.27
-3.54
-4.84
-9.30
-0.78
-0.90
-0.98
-1.89
-2.47
-1.01
-2.32
-7.58
-2.82
-5.06
-1.95
-0.03
-0.40
0.34
0.18

1 bromooctane
1 bromopentane
1 bromopropane
1 chloro 222 trifluoroethane
1 chlorobutane
1 chloroheptane
1 chlorohexane
1 chloropentane
1 chloropropane
1 ethylnaphthalene
1 iodobutane
1 iodoheptane
1 iodohexane
1 iodopentane
1 iodopropane
1 methyl imidazole
1 methyl pyrrole
1 methylcyclohexene
1 methylnaphthalene
1 naphthol
1 naphthylamine
1 nitrobutane
1 nitropentane
1 nitropropane
222 trifluoroethanol
224 trimethylpentane
225 trimethylhexane
22 dimethylbutane
22 dimethylpentane
22 dimethylpropane
234 trimethylpentane
23 dimethylbuta 13 diene
23 dimethylbutane
23 dimethylnaphthalene
23 dimethylpentane
23 dimethylphenol
23 dimethylpyridine
24 dimethylpentan 3 one
24 dimethylpentane
24 dimethylphenol
24 dimethylpyridine
25 dimethylphenol
25 dimethylpyridine
25 dimethyltetrahydrofuran
26 dimethylaniline
26 dimethylnaphthalene
26 dimethylphenol
26 dimethylpyridine
2 bromo 2 methylpropane
2 bromopropane
2 butoxyethanol
2 chloro 111 trimethoxyethane
2 chloro 2 methylpropane
2 chloroaniline
2 chlorobutane
2 chlorophenol
2 chloropropane
2 chloropyridine
2 chlorotoluene
2 ethoxyethanol
2 ethylpyrazine

−0.97 ± 0.00
−0.96 ± 0.00
−0.98 ± 0.00
−2.27 ± 0.01
−1.22 ± 0.01
−1.21 ± 0.00
−1.23 ± 0.01
−1.22 ± 0.01
−1.25 ± 0.00
−4.61 ± 0.01
−1.83 ± 0.01
−1.80 ± 0.01
−1.81 ± 0.01
−1.82 ± 0.01
−1.87 ± 0.01
−7.06 ± 0.02
−3.90 ± 0.01
−0.66 ± 0.00
−4.52 ± 0.01
−8.31 ± 0.02
−8.63 ± 0.02
−2.43 ± 0.01
−2.40 ± 0.01
−2.44 ± 0.01
−6.05 ± 0.02
0.02 ± 0.00
0.00 ± 0.00
0.01 ± 0.00
0.01 ± 0.00
0.01 ± 0.00
0.01 ± 0.00
−1.11 ± 0.01
0.01 ± 0.00
−4.43 ± 0.01
0.00 ± 0.00
−6.49 ± 0.02
−4.79 ± 0.01
−5.13 ± 0.01
0.00 ± 0.00
−6.48 ± 0.02
−4.94 ± 0.01
−5.97 ± 0.02
−4.76 ± 0.01
−3.52 ± 0.01
−6.51 ± 0.02
−4.42 ± 0.01
−5.78 ± 0.02
−5.15 ± 0.01
−1.25 ± 0.01
−1.16 ± 0.01
−5.94 ± 0.02
−5.40 ± 0.02
−1.44 ± 0.01
−6.04 ± 0.02
−1.35 ± 0.00
−4.51 ± 0.02
−1.40 ± 0.01
−4.85 ± 0.01
−2.18 ± 0.01
−6.41 ± 0.02
−6.94 ± 0.02

2

2.89 ± 0.03
2.44 ± 0.02
2.27 ± 0.02
2.43 ± 0.02
2.21 ± 0.02
2.74 ± 0.03
2.46 ± 0.03
2.40 ± 0.02
2.17 ± 0.02
1.61 ± 0.03
2.41 ± 0.02
2.99 ± 0.03
2.47 ± 0.02
2.48 ± 0.02
1.87 ± 0.02
0.73 ± 0.02
1.31 ± 0.02
1.99 ± 0.02
1.28 ± 0.02
0.80 ± 0.02
0.87 ± 0.02
0.92 ± 0.02
1.11 ± 0.02
1.06 ± 0.02
2.10 ± 0.02
2.91 ± 0.03
2.86 ± 0.03
2.52 ± 0.02
2.89 ± 0.02
2.59 ± 0.02
2.85 ± 0.03
2.80 ± 0.02
2.68 ± 0.02
1.84 ± 0.02
2.66 ± 0.03
1.82 ± 0.02
1.52 ± 0.02
2.66 ± 0.02
2.89 ± 0.03
1.93 ± 0.02
1.76 ± 0.02
1.58 ± 0.02
1.93 ± 0.02
1.63 ± 0.02
1.64 ± 0.02
1.77 ± 0.03
1.69 ± 0.02
1.79 ± 0.02
2.14 ± 0.02
2.13 ± 0.02
1.87 ± 0.02
2.10 ± 0.03
2.26 ± 0.02
1.08 ± 0.02
2.56 ± 0.02
1.28 ± 0.02
2.22 ± 0.02
1.49 ± 0.02
1.67 ± 0.02
1.64 ± 0.02
1.26 ± 0.02

1.92 ± 0.03
1.48 ± 0.02
1.29 ± 0.02
0.16 ± 0.02
0.99 ± 0.02
1.53 ± 0.03
1.23 ± 0.03
1.18 ± 0.02
0.92 ± 0.02
−3.00 ± 0.03
0.58 ± 0.02
1.19 ± 0.03
0.66 ± 0.02
0.66 ± 0.02
0.00 ± 0.02
−6.33 ± 0.03
−2.59 ± 0.02
1.33 ± 0.02
−3.24 ± 0.02
−7.51 ± 0.03
−7.76 ± 0.03
−1.51 ± 0.02
−1.29 ± 0.02
−1.38 ± 0.02
−3.95 ± 0.03
2.93 ± 0.03
2.86 ± 0.03
2.53 ± 0.02
2.90 ± 0.02
2.60 ± 0.02
2.86 ± 0.03
1.69 ± 0.02
2.69 ± 0.02
−2.59 ± 0.02
2.66 ± 0.03
−4.67 ± 0.03
−3.27 ± 0.02
−2.47 ± 0.02
2.89 ± 0.03
−4.55 ± 0.03
−3.18 ± 0.02
−4.39 ± 0.03
−2.83 ± 0.02
−1.89 ± 0.02
−4.87 ± 0.03
−2.65 ± 0.03
−4.09 ± 0.03
−3.36 ± 0.02
0.89 ± 0.02
0.97 ± 0.02
−4.07 ± 0.03
−3.30 ± 0.04
0.82 ± 0.02
−4.96 ± 0.03
1.21 ± 0.02
−3.23 ± 0.03
0.82 ± 0.02
−3.36 ± 0.02
−0.51 ± 0.02
−4.77 ± 0.03
−5.68 ± 0.03

0.52
-0.10
-0.56
0.06
-0.16
0.29
0.00
-0.07
-0.33
-2.40
-0.25
0.27
0.08
-0.14
-0.53
-8.41
-2.89
0.67
-2.44
-7.67
-7.28
-3.09
-2.82
-3.34
-4.31
2.89
2.93
2.51
2.88
2.51
2.56
0.40
2.34
-2.78
2.52
-6.16
-4.82
-2.74
2.83
-6.01
-4.86
-5.91
-4.72
-2.92
-5.21
-2.63
-5.26
-4.59
0.84
-0.48
-6.25
-4.59
1.09
-4.91
0.00
-4.55
-0.25
-4.39
-1.14
-6.69
-5.45

2 ethylpyridine
2 ethyltoluene
2 fluorophenol
2 iodophenol
2 iodopropane
2 isobutylpyrazine
2 methoxy 111 trimethoxyethane
2 methoxyaniline
2 methoxyethanamine
2 methoxyethanol
2 methoxyphenol
2 methyl but 2 ene
2 methylbut 2 ene
2 methylbuta 13 diene
2 methylbutan 1 ol
2 methylbutan 2 ol
2 methylbutane
2 methylhexane
2 methylpent 1 ene
2 methylpentan 2 ol
2 methylpentan 3 ol
2 methylpentane
2 methylpropan 1 ol
2 methylpropan 2 ol
2 methylpropane
2 methylpropene
2 methylpyrazine
2 methylpyridine
2 methyltetrahydrofuran
2 methylthiophene
2 naphthol
2 naphthylamine
2 nitroaniline
2 nitrophenol
2 nitropropane
2 nitrotoluene
2 phenylethanol
2 propoxyethanol
333 trimethoxypropionitrile
33 dimethylbutan 2 one
33 dimethylpentane
34 dimethylphenol
34 dimethylpyridine
35 dimethylphenol
35 dimethylpyridine
3 acetylpyridine
3 chloroaniline
3 chlorophenol
3 chloroprop 1 ene
3 chloropyridine
3 cyanophenol
3 cyanopyridine
3 ethylphenol
3 ethylpyridine
3 formylpyridine
3 hydroxybenzaldehyde
3 methoxyaniline
3 methoxyphenol
3 methyl 1h indole
3 methyl but 1 ene
3 methylbut 1 ene

−4.96 ± 0.01
−2.85 ± 0.01
−4.89 ± 0.03
−3.93 ± 0.03
−1.97 ± 0.01
−6.81 ± 0.01
−7.61 ± 0.02
−7.69 ± 0.02
−7.04 ± 0.02
−6.92 ± 0.02
−6.00 ± 0.02
−0.56 ± 0.00
−0.55 ± 0.00
−1.12 ± 0.01
−4.88 ± 0.01
−5.17 ± 0.02
0.01 ± 0.00
0.01 ± 0.00
−0.40 ± 0.00
−5.13 ± 0.01
−4.75 ± 0.02
0.01 ± 0.00
−5.02 ± 0.01
−5.31 ± 0.01
0.01 ± 0.00
−0.45 ± 0.00
−6.99 ± 0.02
−4.95 ± 0.01
−3.39 ± 0.01
−1.90 ± 0.01
−8.70 ± 0.02
−8.83 ± 0.02
−7.84 ± 0.02
−5.40 ± 0.02
−2.54 ± 0.01
−3.79 ± 0.01
−7.05 ± 0.02
−6.14 ± 0.02
−6.88 ± 0.02
−5.18 ± 0.01
0.01 ± 0.00
−6.86 ± 0.02
−4.59 ± 0.01
−7.01 ± 0.02
−4.47 ± 0.01
−8.04 ± 0.02
−6.41 ± 0.01
−6.38 ± 0.02
−1.48 ± 0.01
−3.78 ± 0.01
−8.16 ± 0.02
−5.79 ± 0.01
−6.91 ± 0.02
−4.59 ± 0.01
−8.22 ± 0.02
−10.18 ± 0.02
−8.44 ± 0.02
−8.10 ± 0.02
−7.53 ± 0.02
−0.33 ± 0.00
−0.34 ± 0.00

3

1.75 ± 0.02
2.19 ± 0.03
1.65 ± 0.02
1.02 ± 0.02
2.26 ± 0.02
1.71 ± 0.03
1.64 ± 0.03
1.16 ± 0.02
1.42 ± 0.02
1.55 ± 0.02
1.26 ± 0.02
2.94 ± 0.02
2.83 ± 0.02
2.93 ± 0.02
2.10 ± 0.02
2.21 ± 0.02
2.51 ± 0.02
2.99 ± 0.03
3.15 ± 0.02
2.34 ± 0.02
2.56 ± 0.02
2.77 ± 0.02
2.06 ± 0.02
2.22 ± 0.02
2.73 ± 0.02
2.79 ± 0.02
0.89 ± 0.02
1.54 ± 0.02
1.44 ± 0.02
1.68 ± 0.02
0.82 ± 0.02
0.96 ± 0.02
−0.12 ± 0.02
0.06 ± 0.02
0.93 ± 0.02
0.65 ± 0.02
1.72 ± 0.02
1.93 ± 0.02
1.95 ± 0.03
2.27 ± 0.02
2.52 ± 0.03
1.53 ± 0.02
1.41 ± 0.02
1.89 ± 0.02
1.53 ± 0.02
0.94 ± 0.02
1.04 ± 0.02
1.10 ± 0.02
2.36 ± 0.02
1.28 ± 0.02
1.12 ± 0.02
1.13 ± 0.02
1.89 ± 0.02
1.63 ± 0.02
0.58 ± 0.02
0.94 ± 0.02
0.99 ± 0.02
1.07 ± 0.02
0.98 ± 0.02
3.13 ± 0.02
3.01 ± 0.02

−3.21 ± 0.02
−0.66 ± 0.03
−3.24 ± 0.03
−2.91 ± 0.03
0.29 ± 0.02
−5.10 ± 0.03
−5.97 ± 0.04
−6.53 ± 0.03
−5.62 ± 0.03
−5.37 ± 0.03
−4.74 ± 0.03
2.38 ± 0.02
2.28 ± 0.02
1.81 ± 0.02
−2.78 ± 0.02
−2.96 ± 0.03
2.52 ± 0.02
3.00 ± 0.03
2.75 ± 0.02
−2.79 ± 0.02
−2.19 ± 0.03
2.78 ± 0.02
−2.96 ± 0.02
−3.09 ± 0.02
2.74 ± 0.02
2.34 ± 0.02
−6.10 ± 0.03
−3.41 ± 0.02
−1.95 ± 0.02
−0.22 ± 0.02
−7.88 ± 0.03
−7.87 ± 0.03
−7.96 ± 0.03
−5.34 ± 0.03
−1.61 ± 0.02
−3.14 ± 0.02
−5.33 ± 0.03
−4.21 ± 0.03
−4.93 ± 0.04
−2.91 ± 0.02
2.53 ± 0.03
−5.33 ± 0.03
−3.18 ± 0.02
−5.12 ± 0.03
−2.94 ± 0.02
−7.10 ± 0.03
−5.37 ± 0.02
−5.28 ± 0.03
0.88 ± 0.02
−2.50 ± 0.02
−7.04 ± 0.03
−4.66 ± 0.02
−5.02 ± 0.03
−2.96 ± 0.02
−7.64 ± 0.03
−9.24 ± 0.03
−7.45 ± 0.03
−7.03 ± 0.03
−6.55 ± 0.03
2.80 ± 0.02
2.67 ± 0.02

-4.33
-1.04
-5.29
-6.20
-0.46
-5.04
-5.73
-6.12
-6.55
-6.76
-5.57
1.31
1.31
0.68
-4.42
-4.43
2.38
2.93
1.47
-3.92
-3.88
2.51
-4.50
-4.47
2.32
1.16
-5.51
-4.63
-3.30
-1.38
-8.11
-7.47
-7.37
-4.58
-3.13
-3.58
-6.79
-6.40
-6.40
-3.11
2.56
-6.50
-5.22
-6.27
-4.84
-8.26
-5.82
-6.62
-0.57
-4.01
-9.65
-6.75
-6.25
-4.59
-7.10
-9.50
-7.29
-7.66
-5.88
1.83
1.82

3 methylbutan 1 ol
3 methylbutan 2 one
3 methylbutanoic acid
3 methylheptane
3 methylhexane
3 methylpentane
3 methylpyridine
3 nitroaniline
3 nitrophenol
3 nitrotoluene
3 phenylpropanol
4 acetylpyridine
4 bromophenol
4 bromotoluene
4 chloro 3 methylphenol
4 chloroaniline
4 chlorophenol
4 cyanophenol
4 cyanopyridine
4 ethylphenol
4 ethylpyridine
4 ethyltoluene
4 fluorophenol
4 formylpyridine
4 hydroxybenzaldehyde
4 isopropyltoluene
4 methoxyacetophenone
4 methoxyaniline
4 methyl 1h imidazole
4 methylacetophenone
4 methylbenzaldehyde
4 methylpentan 2 ol
4 methylpentan 2 one
4 methylpyridine
4 n propylphenol
4 nitroaniline
4 nitrophenol
4 tert butylphenol
E 12 dichloroethene
E but 2 enal
E hept 2 ene
E hex 2 enal
E oct 2 enal
NN dimethyl p methoxybenzamide
NN dimethyl p methylbenzamide
NN dimethyl p nitrobenzamide
NN dimethylaniline
NN dimethylbenzamide
NN dimethylformamide
N acetylpyrrolidine
N methyl N 222 trifluoroethyl aniline
N methylacetamide
N methylaniline
N methylmorpholine
N methylpiperazine
N methylpiperidine
Z 12 dichloroethene
Z pent 2 ene
acenaphthene
acetaldehyde
acetic acid

−5.15 ± 0.02
−5.34 ± 0.01
−6.99 ± 0.02
0.01 ± 0.00
0.00 ± 0.00
0.00 ± 0.00
−4.56 ± 0.01
−8.00 ± 0.02
−7.45 ± 0.02
−3.51 ± 0.01
−7.38 ± 0.03
−8.38 ± 0.02
−6.59 ± 0.01
−2.20 ± 0.01
−6.38 ± 0.02
−6.47 ± 0.01
−6.53 ± 0.01
−8.72 ± 0.02
−5.99 ± 0.01
−7.07 ± 0.02
−4.72 ± 0.01
−2.78 ± 0.01
−6.51 ± 0.02
−8.13 ± 0.02
−10.85 ± 0.02
−2.53 ± 0.01
−7.89 ± 0.01
−8.09 ± 0.02
−8.85 ± 0.02
−6.70 ± 0.02
−6.43 ± 0.02
−5.10 ± 0.01
−5.28 ± 0.01
−4.73 ± 0.01
−6.96 ± 0.01
−9.03 ± 0.02
−8.04 ± 0.01
−7.21 ± 0.02
−0.87 ± 0.00
−5.82 ± 0.01
−0.43 ± 0.00
−5.48 ± 0.01
−5.37 ± 0.01
−10.16 ± 0.02
−9.10 ± 0.02
−9.24 ± 0.02
−6.13 ± 0.01
−9.17 ± 0.02
−8.13 ± 0.02
−8.86 ± 0.01
−6.24 ± 0.01
−9.93 ± 0.02
−7.10 ± 0.02
−6.46 ± 0.02
−8.40 ± 0.02
−4.18 ± 0.01
−1.72 ± 0.01
−0.42 ± 0.00
−4.89 ± 0.01
−5.18 ± 0.01
−7.07 ± 0.02

4

2.23 ± 0.02
2.41 ± 0.02
1.48 ± 0.02
3.28 ± 0.03
2.76 ± 0.02
2.72 ± 0.02
1.37 ± 0.02
−0.24 ± 0.02
−0.21 ± 0.02
0.35 ± 0.02
1.88 ± 0.02
0.75 ± 0.02
1.12 ± 0.02
2.24 ± 0.02
1.48 ± 0.02
1.19 ± 0.02
1.17 ± 0.02
1.11 ± 0.02
1.02 ± 0.02
1.99 ± 0.02
1.85 ± 0.02
2.73 ± 0.02
1.52 ± 0.02
0.82 ± 0.02
0.85 ± 0.02
2.73 ± 0.03
1.60 ± 0.03
1.17 ± 0.02
0.86 ± 0.02
1.88 ± 0.02
1.53 ± 0.02
2.35 ± 0.02
2.32 ± 0.02
1.32 ± 0.02
1.46 ± 0.02
−0.20 ± 0.02
−0.18 ± 0.02
1.67 ± 0.03
2.07 ± 0.02
2.16 ± 0.02
3.26 ± 0.02
2.26 ± 0.02
2.90 ± 0.03
0.87 ± 0.04
1.59 ± 0.04
−0.68 ± 0.03
1.43 ± 0.02
1.19 ± 0.03
1.27 ± 0.02
0.89 ± 0.02
2.55 ± 0.03
1.54 ± 0.02
1.36 ± 0.02
0.59 ± 0.02
0.10 ± 0.02
0.97 ± 0.02
2.03 ± 0.02
2.97 ± 0.02
1.38 ± 0.03
1.79 ± 0.02
1.12 ± 0.01

−2.92 ± 0.03
−2.93 ± 0.02
−5.51 ± 0.03
3.29 ± 0.03
2.76 ± 0.02
2.72 ± 0.02
−3.19 ± 0.02
−8.24 ± 0.03
−7.66 ± 0.03
−3.16 ± 0.02
−5.50 ± 0.03
−7.63 ± 0.03
−5.47 ± 0.02
0.04 ± 0.02
−4.90 ± 0.03
−5.28 ± 0.02
−5.36 ± 0.02
−7.61 ± 0.03
−4.97 ± 0.02
−5.08 ± 0.03
−2.87 ± 0.02
−0.05 ± 0.02
−4.99 ± 0.03
−7.31 ± 0.03
−10.00 ± 0.03
0.20 ± 0.03
−6.29 ± 0.03
−6.92 ± 0.03
−7.99 ± 0.03
−4.82 ± 0.03
−4.90 ± 0.03
−2.75 ± 0.02
−2.96 ± 0.02
−3.41 ± 0.02
−5.50 ± 0.02
−9.23 ± 0.03
−8.22 ± 0.02
−5.54 ± 0.04
1.20 ± 0.02
−3.66 ± 0.02
2.83 ± 0.02
−3.22 ± 0.02
−2.47 ± 0.03
−9.29 ± 0.04
−7.51 ± 0.04
−9.92 ± 0.04
−4.70 ± 0.02
−7.98 ± 0.04
−6.86 ± 0.03
−7.97 ± 0.02
−3.69 ± 0.03
−8.39 ± 0.03
−5.74 ± 0.03
−5.87 ± 0.03
−8.30 ± 0.03
−3.21 ± 0.02
0.31 ± 0.02
2.55 ± 0.02
−3.51 ± 0.03
−3.39 ± 0.02
−5.95 ± 0.02

-4.42
-3.24
-6.09
2.97
2.71
2.51
-4.77
-8.84
-9.62
-3.45
-6.92
-7.62
-7.13
-1.39
-6.79
-5.90
-7.03
-10.17
-6.02
-6.13
-4.73
-0.95
-6.19
-7.00
-8.83
-0.68
-4.40
-7.48
-10.27
-4.70
-4.27
-3.73
-3.05
-4.93
-5.90
-10.27
-10.64
-5.91
-0.78
-4.22
1.68
-3.68
-3.43
-11.01
-9.76
-11.95
-3.45
-9.29
-7.81
-9.80
-1.92
-10.00
-4.69
-6.32
-7.77
-3.88
-1.17
1.31
-3.15
-3.50
-6.69

acetonitrile
acetophenone
alpha methylstyrene
ammonia
aniline
anisole
anthracene
azetidine
benzaldehyde
benzamide
benzene
benzonitrile
benzotrifluoride
benzyl alcohol
benzyl bromide
benzyl chloride
biphenyl
bis 2 chloroethyl ether
bromobenzene
bromoethane
bromomethane
bromotrifluoromethane
but 1 ene
but 1 yne
buta 13 diene
butan 1 ol
butan 2 ol
butanenitrile
butanoic acid
butanone
butyraldehyde
chlorobenzene
chlorodifluoromethane
chloroethane
chloroethylene
chlorofluoromethane
chloromethane
cis 12 dimethylcyclohexane
cyanobenzene
cyclohepta 135 triene
cycloheptanol
cyclohexane
cyclohexanol
cyclohexanone
cyclohexene
cyclohexylamine
cyclopentane
cyclopentanol
cyclopentanone
cyclopentene
cyclopropane
decan 1 ol
decan 2 one
di isopropyl sulfide
di n butyl ether
di n butylamine
di n propyl ether
di n propyl sulfide
di n propylamine
dibromomethane
dichloromethane

−3.77 ± 0.01
−6.67 ± 0.02
−3.53 ± 0.01
−5.82 ± 0.01
−7.00 ± 0.01
−3.98 ± 0.01
−5.97 ± 0.01
−5.09 ± 0.01
−6.36 ± 0.01
−10.97 ± 0.02
−2.70 ± 0.01
−4.13 ± 0.01
−3.02 ± 0.01
−6.94 ± 0.02
−3.13 ± 0.01
−3.37 ± 0.01
−4.97 ± 0.01
−3.78 ± 0.01
−2.20 ± 0.01
−1.01 ± 0.01
−0.89 ± 0.00
−0.38 ± 0.00
−0.37 ± 0.00
−0.86 ± 0.00
−0.96 ± 0.01
−5.12 ± 0.01
−5.20 ± 0.02
−3.57 ± 0.01
−6.92 ± 0.02
−5.05 ± 0.01
−5.07 ± 0.01
−2.13 ± 0.01
−2.32 ± 0.01
−1.26 ± 0.01
−1.06 ± 0.00
−2.25 ± 0.01
−1.14 ± 0.01
0.02 ± 0.00
−4.14 ± 0.01
−1.97 ± 0.01
−5.14 ± 0.01
0.01 ± 0.00
−5.28 ± 0.01
−5.14 ± 0.01
−0.53 ± 0.00
−5.08 ± 0.01
0.01 ± 0.00
−5.27 ± 0.01
−4.85 ± 0.01
−0.58 ± 0.00
−0.03 ± 0.00
−5.16 ± 0.01
−5.26 ± 0.01
−2.56 ± 0.01
−2.65 ± 0.01
−4.71 ± 0.01
−2.67 ± 0.01
−2.15 ± 0.01
−4.76 ± 0.01
−1.10 ± 0.00
−1.60 ± 0.01

5

2.10 ± 0.01
1.60 ± 0.02
2.27 ± 0.02
1.78 ± 0.01
1.08 ± 0.02
1.68 ± 0.02
0.58 ± 0.03
1.68 ± 0.02
1.37 ± 0.02
0.78 ± 0.02
2.00 ± 0.02
1.39 ± 0.02
2.47 ± 0.02
1.53 ± 0.02
1.99 ± 0.02
1.81 ± 0.02
1.58 ± 0.02
1.92 ± 0.02
1.83 ± 0.02
1.94 ± 0.02
1.98 ± 0.01
2.41 ± 0.02
2.85 ± 0.02
2.79 ± 0.02
2.89 ± 0.02
1.98 ± 0.02
2.08 ± 0.02
2.16 ± 0.02
1.46 ± 0.02
2.08 ± 0.02
2.06 ± 0.02
1.53 ± 0.02
2.28 ± 0.02
2.04 ± 0.02
2.28 ± 0.02
2.03 ± 0.01
1.95 ± 0.01
2.03 ± 0.02
1.76 ± 0.02
2.12 ± 0.02
0.99 ± 0.05
1.66 ± 0.02
1.02 ± 0.02
1.30 ± 0.02
2.09 ± 0.02
1.14 ± 0.02
1.52 ± 0.02
1.12 ± 0.02
1.14 ± 0.02
1.96 ± 0.02
2.67 ± 0.02
2.67 ± 0.03
3.28 ± 0.03
2.66 ± 0.02
3.24 ± 0.03
3.08 ± 0.03
2.88 ± 0.02
2.64 ± 0.02
2.50 ± 0.02
1.97 ± 0.02
1.83 ± 0.01

−1.67 ± 0.01
−5.07 ± 0.03
−1.26 ± 0.02
−4.04 ± 0.01
−5.92 ± 0.02
−2.30 ± 0.02
−5.39 ± 0.03
−3.41 ± 0.02
−4.99 ± 0.02
−10.19 ± 0.03
−0.70 ± 0.02
−2.74 ± 0.02
−0.55 ± 0.02
−5.41 ± 0.03
−1.14 ± 0.02
−1.56 ± 0.02
−3.39 ± 0.02
−1.86 ± 0.02
−0.37 ± 0.02
0.93 ± 0.02
1.09 ± 0.01
2.03 ± 0.02
2.48 ± 0.02
1.93 ± 0.02
1.93 ± 0.02
−3.14 ± 0.02
−3.12 ± 0.03
−1.41 ± 0.02
−5.46 ± 0.03
−2.97 ± 0.02
−3.01 ± 0.02
−0.60 ± 0.02
−0.04 ± 0.02
0.78 ± 0.02
1.22 ± 0.02
−0.22 ± 0.01
0.81 ± 0.01
2.05 ± 0.02
−2.38 ± 0.02
0.15 ± 0.02
−4.15 ± 0.05
1.67 ± 0.02
−4.26 ± 0.02
−3.84 ± 0.02
1.56 ± 0.02
−3.94 ± 0.02
1.53 ± 0.02
−4.15 ± 0.02
−3.71 ± 0.02
1.38 ± 0.02
2.64 ± 0.02
−2.49 ± 0.03
−1.98 ± 0.03
0.10 ± 0.02
0.59 ± 0.03
−1.63 ± 0.03
0.21 ± 0.02
0.49 ± 0.02
−2.26 ± 0.02
0.87 ± 0.02
0.23 ± 0.01

-3.88
-4.58
-1.24
-4.29
-5.49
-2.45
-3.95
-5.56
-4.02
-11.00
-0.86
-4.21
-0.25
-6.62
-2.38
-1.93
-2.66
-4.23
-1.46
-0.74
-0.82
1.79
1.38
-0.16
0.61
-4.72
-4.62
-3.64
-6.35
-3.71
-3.18
-1.12
-0.50
-0.63
-0.59
-0.77
-0.55
1.58
-4.10
-0.99
-5.48
1.23
-5.46
-4.91
0.37
-4.59
1.20
-5.49
-4.70
0.56
0.75
-3.64
-2.34
-1.21
-0.83
-3.24
-1.16
-1.28
-3.65
-1.96
-1.31

diethoxymethoxybenzene
diethyl disulfide
diethyl ether
diethyl malonate
diethyl succinate
diethyl sulfide
diethylamine
diiodomethane
diisopropyl ether
diisopropylamine
dimethoxymethane
dimethyl disulfide
dimethyl ether
dimethyl sulfate
dimethyl sulfide
dimethyl sulfone
dimethyl sulfoxide
dimethylamine
ethanamide
ethane
ethanethiol
ethanol
ethene
ethyl acetate
ethyl benzoate
ethyl butanoate
ethyl formate
ethyl hexanoate
ethyl pentanoate
ethyl phenyl ether
ethyl propanoate
ethylamine
ethylbenzene
fluorene
fluorobenzene
fluoromethane
formaldehyde
halothane
hept 1 ene
hept 1 yne
heptan 1 ol
heptan 2 one
heptan 4 one
heptanal
hex 1 ene
hex 1 yne
hexa 15 diene
hexafluoropropene
hexan 1 ol
hexan 2 one
hexan 3 ol
hexanal
hexanoic acid
hydrazine
hydrogen sulfide
imidazole
indane
iodobenzene
iodoethane
iodomethane
isoamyl acetate

−7.19 ± 0.02
−2.51 ± 0.01
−3.02 ± 0.01
−8.27 ± 0.02
−10.32 ± 0.02
−2.18 ± 0.01
−4.93 ± 0.01
−2.30 ± 0.01
−3.01 ± 0.01
−4.60 ± 0.01
−4.33 ± 0.01
−0.72 ± 0.00
−2.70 ± 0.01
−8.13 ± 0.01
−1.70 ± 0.01
−11.21 ± 0.02
−9.68 ± 0.02
−4.72 ± 0.01
−9.94 ± 0.02
0.00 ± 0.00
−2.49 ± 0.01
−5.20 ± 0.02
−0.30 ± 0.00
−5.14 ± 0.01
−6.33 ± 0.01
−5.39 ± 0.01
−4.52 ± 0.01
−5.43 ± 0.02
−5.47 ± 0.01
−4.12 ± 0.01
−5.51 ± 0.01
−5.00 ± 0.01
−2.76 ± 0.01
−5.31 ± 0.01
−2.10 ± 0.01
−1.61 ± 0.01
−4.87 ± 0.01
−1.59 ± 0.01
−0.33 ± 0.00
−0.80 ± 0.00
−5.09 ± 0.01
−5.30 ± 0.01
−5.19 ± 0.01
−5.06 ± 0.01
−0.33 ± 0.00
−0.81 ± 0.00
−0.65 ± 0.01
−1.17 ± 0.01
−5.08 ± 0.01
−5.28 ± 0.01
−4.96 ± 0.01
−5.09 ± 0.01
−6.93 ± 0.02
−8.36 ± 0.02
−3.05 ± 0.01
−8.49 ± 0.02
−2.97 ± 0.01
−2.11 ± 0.01
−1.93 ± 0.01
−1.90 ± 0.01
−5.44 ± 0.01

6

2.75 ± 0.03
2.44 ± 0.02
2.32 ± 0.02
1.82 ± 0.03
1.85 ± 0.03
2.39 ± 0.02
2.21 ± 0.02
1.56 ± 0.02
2.90 ± 0.02
2.63 ± 0.02
1.64 ± 0.02
2.20 ± 0.02
1.85 ± 0.02
0.28 ± 0.02
1.96 ± 0.02
0.85 ± 0.02
1.36 ± 0.02
1.61 ± 0.02
1.32 ± 0.02
2.58 ± 0.01
2.09 ± 0.02
1.75 ± 0.02
2.66 ± 0.01
1.91 ± 0.02
1.65 ± 0.02
2.35 ± 0.02
1.53 ± 0.02
2.63 ± 0.03
2.38 ± 0.03
2.11 ± 0.02
2.12 ± 0.02
1.86 ± 0.02
2.17 ± 0.02
1.02 ± 0.02
2.03 ± 0.02
2.40 ± 0.01
1.65 ± 0.01
2.29 ± 0.02
3.30 ± 0.02
3.08 ± 0.02
2.37 ± 0.02
2.50 ± 0.02
2.51 ± 0.02
2.43 ± 0.03
2.92 ± 0.02
2.91 ± 0.02
3.09 ± 0.02
3.46 ± 0.02
2.05 ± 0.02
2.51 ± 0.02
2.33 ± 0.02
2.13 ± 0.02
1.85 ± 0.02
1.26 ± 0.01
1.88 ± 0.01
0.64 ± 0.02
1.27 ± 0.02
1.77 ± 0.02
1.83 ± 0.02
1.93 ± 0.01
2.39 ± 0.03

−4.44 ± 0.04
−0.07 ± 0.02
−0.70 ± 0.02
−6.45 ± 0.04
−8.47 ± 0.04
0.21 ± 0.02
−2.72 ± 0.02
−0.74 ± 0.02
−0.11 ± 0.02
−1.97 ± 0.02
−2.69 ± 0.02
1.48 ± 0.02
−0.85 ± 0.02
−7.85 ± 0.02
0.26 ± 0.02
−10.36 ± 0.03
−8.32 ± 0.03
−3.11 ± 0.02
−8.62 ± 0.03
2.58 ± 0.01
−0.40 ± 0.02
−3.45 ± 0.03
2.36 ± 0.01
−3.23 ± 0.02
−4.68 ± 0.02
−3.04 ± 0.02
−2.99 ± 0.02
−2.80 ± 0.04
−3.09 ± 0.03
−2.01 ± 0.02
−3.39 ± 0.02
−3.14 ± 0.02
−0.59 ± 0.02
−4.29 ± 0.02
−0.07 ± 0.02
0.79 ± 0.01
−3.22 ± 0.01
0.70 ± 0.02
2.97 ± 0.02
2.28 ± 0.02
−2.72 ± 0.02
−2.80 ± 0.02
−2.68 ± 0.02
−2.63 ± 0.03
2.59 ± 0.02
2.10 ± 0.02
2.44 ± 0.02
2.29 ± 0.02
−3.03 ± 0.02
−2.77 ± 0.02
−2.63 ± 0.02
−2.96 ± 0.02
−5.08 ± 0.03
−7.10 ± 0.02
−1.17 ± 0.01
−7.85 ± 0.03
−1.70 ± 0.02
−0.34 ± 0.02
−0.10 ± 0.02
0.03 ± 0.01
−3.05 ± 0.03

-5.23
-1.64
-1.59
-6.00
-5.71
-1.46
-4.07
-2.49
-0.53
-3.22
-2.93
-1.83
-1.91
-5.10
-1.61
-10.08
-8.71
-4.29
-9.71
1.83
-1.14
-5.00
1.28
-2.94
-3.64
-2.49
-2.56
-2.23
-2.49
-2.22
-2.68
-4.50
-0.79
-3.35
-0.80
-0.22
-2.75
-0.11
1.66
0.60
-4.21
-3.04
-2.92
-2.67
1.58
0.29
1.01
-3.76
-4.40
-3.28
-4.06
-2.81
-6.21
-9.30
-0.70
-9.63
-1.46
-1.74
-0.74
-0.89
-2.21

isoamyl formate
isobutyl acetate
isobutyl formate
isobutyl isobutanoate
isobutylbenzene
isobutyraldehyde
isoflurane
isopropyl acetate
isopropyl formate
isopropylbenzene
m bis trifluoromethyl benzene
m cresol
m xylene
methane
methanesulfonyl chloride
methanethiol
methanol
methoxyflurane
methyl acetate
methyl benzoate
methyl butanoate
methyl chloroacetate
methyl cyanoacetate
methyl cyclohexanecarboxylate
methyl cyclohexyl ketone
methyl cyclopropanecarboxylate
methyl cyclopropyl ketone
methyl ethyl ether
methyl ethyl sulfide
methyl formate
methyl hexanoate
methyl isopropyl ether
methyl methanesulfonate
methyl octanoate
methyl p methoxybenzoate
methyl p nitrobenzoate
methyl pentanoate
methyl propanoate
methyl propyl ether
methyl t butyl ether
methyl tert butyl ether
methyl trifluoroacetate
methyl trimethylacetate
methylamine
methylcyclohexane
methylcyclopentane
morpholine
n butane
n butanethiol
n butyl acetate
n butylacetamide
n butylamine
n butylbenzene
n decane
n heptane
n heptylamine
n hexane
n hexyl acetate
n hexylamine
n hexylbenzene
n nonane

−5.17 ± 0.01
−5.23 ± 0.01
−5.00 ± 0.01
−5.29 ± 0.01
−2.66 ± 0.01
−4.98 ± 0.01
−4.21 ± 0.01
−5.15 ± 0.02
−4.37 ± 0.01
−2.86 ± 0.01
−4.19 ± 0.01
−6.94 ± 0.02
−2.71 ± 0.01
0.00 ± 0.00
−6.85 ± 0.01
−2.25 ± 0.01
−5.15 ± 0.01
−2.49 ± 0.01
−5.44 ± 0.01
−6.30 ± 0.02
−5.36 ± 0.01
−5.16 ± 0.01
−6.89 ± 0.01
−5.51 ± 0.01
−5.38 ± 0.01
−6.30 ± 0.02
−5.82 ± 0.01
−2.84 ± 0.01
−1.93 ± 0.01
−4.48 ± 0.01
−5.36 ± 0.01
−2.89 ± 0.01
−8.81 ± 0.02
−5.31 ± 0.01
−7.45 ± 0.01
−6.27 ± 0.01
−5.43 ± 0.01
−5.47 ± 0.01
−2.76 ± 0.01
−2.95 ± 0.01
−2.90 ± 0.01
−3.40 ± 0.01
−5.28 ± 0.01
−5.13 ± 0.01
0.01 ± 0.00
0.00 ± 0.00
−6.62 ± 0.01
0.01 ± 0.00
−2.39 ± 0.01
−5.45 ± 0.01
−9.76 ± 0.02
−5.11 ± 0.01
−2.76 ± 0.01
0.01 ± 0.00
0.01 ± 0.00
−4.89 ± 0.01
0.01 ± 0.00
−5.49 ± 0.01
−4.88 ± 0.01
−2.71 ± 0.01
0.01 ± 0.00

7

1.78 ± 0.02
2.43 ± 0.02
1.79 ± 0.02
2.74 ± 0.03
2.66 ± 0.02
2.05 ± 0.02
2.83 ± 0.02
2.23 ± 0.02
1.73 ± 0.02
2.55 ± 0.02
2.61 ± 0.03
1.66 ± 0.02
2.54 ± 0.02
2.54 ± 0.01
0.52 ± 0.02
1.99 ± 0.01
1.67 ± 0.01
1.78 ± 0.02
1.71 ± 0.02
1.24 ± 0.02
2.04 ± 0.02
1.24 ± 0.02
1.38 ± 0.02
1.22 ± 0.02
1.48 ± 0.02
1.81 ± 0.03
2.08 ± 0.02
2.02 ± 0.02
2.27 ± 0.02
1.31 ± 0.02
2.34 ± 0.03
2.14 ± 0.02
0.52 ± 0.02
2.37 ± 0.03
1.13 ± 0.03
−0.12 ± 0.03
1.92 ± 0.02
1.64 ± 0.02
2.35 ± 0.02
2.35 ± 0.02
2.22 ± 0.02
2.01 ± 0.02
2.29 ± 0.02
1.69 ± 0.01
1.81 ± 0.02
2.12 ± 0.02
0.34 ± 0.02
2.53 ± 0.02
2.27 ± 0.02
2.28 ± 0.02
1.62 ± 0.02
2.29 ± 0.02
2.46 ± 0.02
3.42 ± 0.03
3.19 ± 0.02
2.17 ± 0.03
3.04 ± 0.02
2.52 ± 0.03
2.34 ± 0.02
2.95 ± 0.03
3.31 ± 0.03

−3.39 ± 0.02
−2.80 ± 0.02
−3.21 ± 0.02
−2.55 ± 0.03
0.00 ± 0.02
−2.93 ± 0.02
−1.38 ± 0.02
−2.92 ± 0.03
−2.64 ± 0.02
−0.31 ± 0.02
−1.58 ± 0.03
−5.28 ± 0.03
−0.17 ± 0.02
2.54 ± 0.01
−6.33 ± 0.02
−0.26 ± 0.01
−3.48 ± 0.01
−0.71 ± 0.02
−3.73 ± 0.02
−5.06 ± 0.03
−3.32 ± 0.02
−3.92 ± 0.02
−5.51 ± 0.02
−4.29 ± 0.02
−3.90 ± 0.02
−4.49 ± 0.04
−3.74 ± 0.02
−0.82 ± 0.02
0.34 ± 0.02
−3.17 ± 0.02
−3.02 ± 0.03
−0.75 ± 0.02
−8.29 ± 0.03
−2.94 ± 0.03
−6.32 ± 0.03
−6.39 ± 0.03
−3.51 ± 0.02
−3.83 ± 0.02
−0.41 ± 0.02
−0.60 ± 0.02
−0.68 ± 0.02
−1.39 ± 0.02
−2.99 ± 0.02
−3.44 ± 0.01
1.82 ± 0.02
2.12 ± 0.02
−6.28 ± 0.02
2.54 ± 0.02
−0.12 ± 0.02
−3.17 ± 0.02
−8.14 ± 0.03
−2.82 ± 0.02
−0.30 ± 0.02
3.43 ± 0.03
3.20 ± 0.02
−2.72 ± 0.03
3.05 ± 0.02
−2.97 ± 0.03
−2.54 ± 0.02
0.24 ± 0.03
3.32 ± 0.03

-2.13
-2.36
-2.22
-1.69
0.16
-2.86
0.10
-2.64
-2.02
-0.30
1.07
-5.49
-0.83
1.99
-4.87
-1.24
-5.10
-1.12
-3.13
-3.92
-2.83
-4.00
-6.72
-3.30
-3.90
-4.10
-4.61
-2.10
-1.50
-2.78
-2.49
-2.01
-4.87
-2.04
-5.33
-6.88
-2.56
-2.93
-1.66
-2.21
-2.21
-1.10
-2.40
-4.55
1.70
1.59
-7.17
2.07
-0.99
-2.64
-9.31
-4.24
-0.40
3.16
2.67
-3.79
2.48
-2.26
-3.95
-0.04
3.13

n octane
n octylamine
n pentane
n pentyl acetate
n pentyl propanoate
n pentylamine
n pentylbenzene
n pentylcyclopentane
n propanethiol
n propyl acetate
n propyl butyrate
n propyl formate
n propyl propanoate
n propylamine
n propylbenzene
n propylcyclopentane
naphthalene
nitrobenzene
nitroethane
nitromethane
non 1 ene
nonan 1 ol
nonan 2 one
nonan 5 one
nonanal
o cresol
o toluidine
o xylene
oct 1 ene
oct 1 yne
octan 1 ol
octan 2 one
octanal
p cresol
p dibromobenzene
p toluidine
p xylene
pent 1 ene
pent 1 yne
penta 14 diene
pentachloroethane
pentan 1 ol
pentan 2 ol
pentan 2 one
pentan 3 ol
pentan 3 one
pentanal
pentanenitrile
pentanoic acid
phenanthrene
phenol
phenyl formate
phenyl methyl sulfide
phenyl trifluoroethyl ether
piperazine
piperidine
prop 2 en 1 ol
propan 1 ol
propan 2 ol
propane
propanenitrile

0.01 ± 0.00
−5.12 ± 0.01
0.01 ± 0.00
−5.40 ± 0.01
−5.96 ± 0.01
−5.12 ± 0.01
−2.75 ± 0.01
0.00 ± 0.00
−2.41 ± 0.01
−5.30 ± 0.01
−5.35 ± 0.01
−5.03 ± 0.01
−5.45 ± 0.01
−4.83 ± 0.01
−2.72 ± 0.01
0.00 ± 0.00
−4.51 ± 0.01
−3.63 ± 0.01
−2.47 ± 0.01
−2.53 ± 0.01
−0.33 ± 0.00
−5.10 ± 0.01
−5.29 ± 0.01
−5.20 ± 0.01
−5.09 ± 0.01
−6.55 ± 0.01
−6.81 ± 0.02
−2.75 ± 0.01
−0.33 ± 0.00
−0.83 ± 0.00
−5.13 ± 0.01
−5.31 ± 0.01
−5.12 ± 0.01
−6.95 ± 0.01
−1.70 ± 0.01
−6.91 ± 0.02
−2.71 ± 0.01
−0.34 ± 0.00
−0.81 ± 0.01
−0.70 ± 0.00
−1.13 ± 0.01
−5.13 ± 0.01
−5.19 ± 0.01
−5.25 ± 0.01
−4.89 ± 0.01
−5.23 ± 0.01
−5.08 ± 0.01
−3.56 ± 0.01
−7.01 ± 0.06
−6.00 ± 0.01
−7.01 ± 0.02
−6.26 ± 0.01
−3.14 ± 0.01
−5.49 ± 0.01
−8.72 ± 0.02
−4.68 ± 0.01
−5.18 ± 0.02
−5.10 ± 0.01
−5.29 ± 0.01
0.00 ± 0.00
−3.61 ± 0.01

8

3.12 ± 0.03
2.74 ± 0.03
2.66 ± 0.02
2.57 ± 0.03
2.60 ± 0.03
2.13 ± 0.02
2.80 ± 0.03
2.39 ± 0.03
2.10 ± 0.02
1.97 ± 0.02
2.47 ± 0.03
1.53 ± 0.02
2.50 ± 0.02
1.78 ± 0.02
2.73 ± 0.02
2.15 ± 0.02
1.17 ± 0.02
0.23 ± 0.02
0.74 ± 0.02
0.50 ± 0.01
3.24 ± 0.03
2.56 ± 0.03
2.78 ± 0.03
2.86 ± 0.03
2.58 ± 0.03
1.46 ± 0.02
1.44 ± 0.02
2.23 ± 0.02
3.10 ± 0.03
3.29 ± 0.02
2.48 ± 0.03
3.01 ± 0.03
2.55 ± 0.03
1.59 ± 0.02
1.69 ± 0.02
1.35 ± 0.02
2.04 ± 0.02
2.78 ± 0.02
2.74 ± 0.02
2.88 ± 0.02
1.44 ± 0.02
1.99 ± 0.02
2.32 ± 0.02
1.96 ± 0.02
1.94 ± 0.02
2.29 ± 0.02
2.12 ± 0.02
2.32 ± 0.02
1.64 ± 0.02
0.85 ± 0.03
1.34 ± 0.02
1.43 ± 0.02
1.93 ± 0.02
2.56 ± 0.02
0.38 ± 0.02
1.22 ± 0.02
1.95 ± 0.02
1.98 ± 0.02
2.01 ± 0.02
2.56 ± 0.02
2.34 ± 0.02

3.13 ± 0.03
−2.38 ± 0.03
2.67 ± 0.02
−2.83 ± 0.03
−3.36 ± 0.03
−2.99 ± 0.02
0.05 ± 0.03
2.39 ± 0.03
−0.31 ± 0.02
−3.33 ± 0.02
−2.88 ± 0.03
−3.50 ± 0.02
−2.95 ± 0.02
−3.05 ± 0.02
0.01 ± 0.02
2.15 ± 0.02
−3.34 ± 0.02
−3.40 ± 0.02
−1.73 ± 0.02
−2.03 ± 0.01
2.91 ± 0.03
−2.54 ± 0.03
−2.51 ± 0.03
−2.34 ± 0.03
−2.51 ± 0.03
−5.09 ± 0.02
−5.37 ± 0.03
−0.52 ± 0.02
2.77 ± 0.03
2.46 ± 0.02
−2.65 ± 0.03
−2.30 ± 0.03
−2.57 ± 0.03
−5.36 ± 0.02
−0.01 ± 0.02
−5.56 ± 0.03
−0.67 ± 0.02
2.44 ± 0.02
1.93 ± 0.02
2.18 ± 0.02
0.31 ± 0.02
−3.14 ± 0.02
−2.87 ± 0.02
−3.29 ± 0.02
−2.95 ± 0.02
−2.94 ± 0.02
−2.96 ± 0.02
−1.24 ± 0.02
−5.37 ± 0.06
−5.15 ± 0.03
−5.67 ± 0.03
−4.83 ± 0.02
−1.21 ± 0.02
−2.93 ± 0.02
−8.34 ± 0.03
−3.46 ± 0.02
−3.23 ± 0.03
−3.12 ± 0.02
−3.28 ± 0.02
2.56 ± 0.02
−1.27 ± 0.02

2.88
-3.65
2.32
-2.51
-2.11
-4.09
-0.23
2.55
-1.06
-2.79
-2.28
-2.48
-2.44
-4.39
-0.53
2.13
-2.40
-4.12
-3.71
-4.02
2.06
-3.88
-2.49
-2.64
-2.07
-5.87
-5.53
-0.90
1.92
0.71
-4.09
-2.88
-2.29
-6.13
-2.30
-5.57
-0.80
1.68
0.01
0.93
-1.39
-4.57
-4.39
-3.52
-4.35
-3.41
-3.03
-3.52
-6.16
-3.88
-6.61
-3.82
-2.73
-1.29
-7.40
-5.11
-5.03
-4.85
-4.74
1.96
-3.84

propanoic acid
propanone
propene
propionaldehyde
propyne
pyrene
pyridine
pyrrole
pyrrolidine
quinoline
sec butylbenzene
styrene
teflurane
tert butylbenzene
tetrachloroethene
tetrachloromethane
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
thiophenol
toluene
trans 14 dimethylcyclohexane
triacetyl glycerol
tribromomethane
trichloroethene
trichloromethane
triethyl phosphate
triethylamine
trimethoxy methane
trimethoxymethylbenzene
trimethyl phosphate
trimethylamine
undecan 2 one

−7.64 ± 0.02
−5.31 ± 0.01
−0.37 ± 0.00
−5.06 ± 0.01
−0.87 ± 0.00
−7.03 ± 0.01
−4.75 ± 0.01
−5.16 ± 0.01
−4.89 ± 0.01
−5.70 ± 0.01
−2.72 ± 0.01
−3.34 ± 0.01
−1.99 ± 0.01
−2.98 ± 0.01
−0.09 ± 0.00
−0.13 ± 0.00
−0.38 ± 0.00
−3.30 ± 0.01
−2.80 ± 0.01
−1.88 ± 0.01
−3.26 ± 0.01
−2.70 ± 0.01
0.01 ± 0.00
−13.83 ± 0.08
−0.70 ± 0.00
−0.82 ± 0.00
−1.23 ± 0.00
−11.94 ± 0.02
−4.28 ± 0.01
−5.97 ± 0.02
−7.42 ± 0.02
−11.33 ± 0.02
−4.15 ± 0.01
−5.26 ± 0.01

1.23 ± 0.02
1.95 ± 0.02
2.81 ± 0.02
1.98 ± 0.02
2.66 ± 0.02
0.41 ± 0.03
1.30 ± 0.02
1.29 ± 0.02
0.98 ± 0.02
0.83 ± 0.02
2.76 ± 0.03
2.02 ± 0.02
2.45 ± 0.02
2.56 ± 0.03
1.50 ± 0.02
1.54 ± 0.02
2.80 ± 0.01
1.23 ± 0.02
1.02 ± 0.02
1.54 ± 0.02
1.83 ± 0.02
1.99 ± 0.02
2.04 ± 0.02
0.52 ± 0.03
1.58 ± 0.02
1.81 ± 0.02
1.55 ± 0.02
1.88 ± 0.03
2.45 ± 0.03
1.91 ± 0.02
1.59 ± 0.03
0.74 ± 0.02
1.83 ± 0.02
3.14 ± 0.03

−6.41 ± 0.03
−3.36 ± 0.02
2.44 ± 0.02
−3.08 ± 0.02
1.79 ± 0.02
−6.62 ± 0.03
−3.45 ± 0.02
−3.87 ± 0.02
−3.91 ± 0.02
−4.87 ± 0.02
0.04 ± 0.03
−1.32 ± 0.02
0.46 ± 0.02
−0.42 ± 0.03
1.41 ± 0.02
1.41 ± 0.02
2.42 ± 0.01
−2.07 ± 0.02
−1.78 ± 0.02
−0.34 ± 0.02
−1.43 ± 0.02
−0.71 ± 0.02
2.05 ± 0.02
−13.31 ± 0.08
0.88 ± 0.02
0.99 ± 0.02
0.32 ± 0.02
−10.06 ± 0.04
−1.83 ± 0.03
−4.06 ± 0.03
−5.83 ± 0.04
−10.59 ± 0.03
−2.32 ± 0.02
−2.12 ± 0.03

-6.46
-3.80
1.32
-3.43
-0.48
-4.52
-4.69
-4.78
-5.48
-5.72
-0.45
-1.24
0.50
-0.44
0.10
0.08
3.12
-3.47
-3.12
-1.42
-2.55
-0.89
2.11
-8.84
-2.13
-0.44
-1.08
-7.54
-3.22
-4.42
-4.04
-8.70
-3.20
-2.15

Table 2 shows the same quantities as in Table 1, but only for those compounds affected by the amended Lennard-Jones well depth for triple
bonded carbons. The revised results are shown.
TABLE 2:: Computed and experimental hydration free energies and components.
Molecule name
333 trimethoxypropionitrile
3 cyanophenol
3 cyanopyridine
4 cyanophenol
4 cyanopyridine
acetonitrile
benzonitrile
but 1 yne
butanenitrile
cyanobenzene
hept 1 yne
hex 1 yne
methyl cyanoacetate
oct 1 yne
pent 1 yne
pentanenitrile
propyne

∆Gelec.

∆Gvdw.

−6.93 ± 0.02
−8.08 ± 0.02
−5.84 ± 0.01
−8.65 ± 0.02
−6.01 ± 0.01
−3.76 ± 0.01
−4.14 ± 0.01
−0.77 ± 0.01
−3.59 ± 0.01
−4.13 ± 0.01
−0.75 ± 0.00
−0.76 ± 0.00
−6.86 ± 0.01
−0.75 ± 0.00
−0.74 ± 0.00
−3.58 ± 0.01
−0.79 ± 0.00

1.19 ± 0.03
1.09 ± 0.02
1.21 ± 0.02
1.41 ± 0.02
1.00 ± 0.02
1.25 ± 0.01
1.52 ± 0.02
1.28 ± 0.02
1.36 ± 0.02
1.57 ± 0.02
1.59 ± 0.02
1.55 ± 0.02
0.52 ± 0.02
1.87 ± 0.03
1.19 ± 0.02
1.42 ± 0.02
0.99 ± 0.01

∆Ghyd.
−5.74 ± 0.04
−6.99 ± 0.03
−4.63 ± 0.02
−7.24 ± 0.03
−5.01 ± 0.02
−2.51 ± 0.01
−2.62 ± 0.02
0.51 ± 0.02
−2.23 ± 0.02
−2.56 ± 0.02
0.84 ± 0.02
0.79 ± 0.02
−6.34 ± 0.02
1.12 ± 0.03
0.45 ± 0.02
−2.16 ± 0.02
0.20 ± 0.01

∆Gexpt.
-6.40
-9.65
-6.75
-10.17
-6.02
-3.88
-4.21
-0.16
-3.64
-4.10
0.60
0.29
-6.72
0.71
0.01
-3.52
-0.48

Table 3 shows the conversion between the names as tabulated in this work and IUPAC names (generated from the mol2 files using OpenEye’s Lexichem package).
9

TABLE 3:: Names used for the tables and files here and the corresponding IUPAC names.
Test set name

IUPAC name

1112 tetrachloroethane
111 trichloroethane
111 trifluoro 222 trimethoxyethane
111 trifluoropropan 2 ol
111 trimethoxyethane
1122 tetrachloroethane
112 trichloro 122 trifluoroethane
112 trichloroethane
11 diacetoxyethane
11 dichloroethane
11 dichloroethene
11 diethoxyethane
11 difluoroethane
1234 tetrachlorobenzene
1235 tetrachlorobenzene
123 trichlorobenzene
123 trimethylbenzene
1245 tetrachlorobenzene
124 trichlorobenzene
124 trimethylbenzene
12 diacetoxyethane
12 dibromoethane
12 dichlorobenzene
12 dichloroethane
12 dichloropropane
12 diethoxyethane
12 dimethoxyethane
12 ethanediol
135 trichlorobenzene
135 trimethylbenzene
13 dichlorobenzene
13 dichloropropane
13 dimethylnaphthalene
14 dichlorobenzene
14 dichlorobutane
14 dimethyl piperazine
14 dimethylnaphthalene
14 dioxane
1 bromo 2 chloroethane
1 bromo 2 methylpropane
1 bromobutane
1 bromoheptane
1 bromohexane
1 bromooctane
1 bromopentane
1 bromopropane
1 chloro 222 trifluoroethane
1 chlorobutane
1 chloroheptane
1 chlorohexane
1 chloropentane
1 chloropropane
1 ethylnaphthalene
1 iodobutane
1 iodoheptane
1 iodohexane
1 iodopentane
1 iodopropane

1,1,1,2-tetrachloroethane
1,1,1-trichloroethane
1,1,1-trifluoro-2,2,2-trimethoxy-ethane
1,1,1-trifluoropropan-2-ol
1,1,1-trimethoxyethane
1,1,2,2-tetrachloroethane
1,1,2-trichloro-1,2,2-trifluoro-ethane
1,1,2-trichloroethane
1-acetoxyethyl acetate
1,1-dichloroethane
1,1-dichloroethylene
1,1-diethoxyethane
1,1-difluoroethane
1,2,3,4-tetrachlorobenzene
1,2,3,5-tetrachlorobenzene
1,2,3-trichlorobenzene
1,2,3-trimethylbenzene
1,2,4,5-tetrachlorobenzene
1,2,4-trichlorobenzene
1,2,4-trimethylbenzene
2-acetoxyethyl acetate
1,2-dibromoethane
1,2-dichlorobenzene
1,2-dichloroethane
1,2-dichloropropane
1,2-diethoxyethane
1,2-dimethoxyethane
ethylene glycol
1,3,5-trichlorobenzene
mesitylene
1,3-dichlorobenzene
1,3-dichloropropane
1,3-dimethylnaphthalene
1,4-dichlorobenzene
1,4-dichlorobutane
1,4-dimethylpiperazine
1,4-dimethylnaphthalene
1,4-dioxane
1-bromo-2-chloro-ethane
1-bromo-2-methyl-propane
1-bromobutane
1-bromoheptane
1-bromohexane
1-bromooctane
1-bromopentane
1-bromopropane
2-chloro-1,1,1-trifluoro-ethane
1-chlorobutane
1-chloroheptane
1-chlorohexane
1-chloropentane
1-chloropropane
1-ethylnaphthalene
1-iodobutane
1-iodoheptane
1-iodohexane
1-iodopentane
1-iodopropane

10

1 methyl imidazole
1 methyl pyrrole
1 methylcyclohexene
1 methylnaphthalene
1 naphthol
1 naphthylamine
1 nitrobutane
1 nitropentane
1 nitropropane
222 trifluoroethanol
224 trimethylpentane
225 trimethylhexane
22 dimethylbutane
22 dimethylpentane
22 dimethylpropane
234 trimethylpentane
23 dimethylbuta 13 diene
23 dimethylbutane
23 dimethylnaphthalene
23 dimethylpentane
23 dimethylphenol
23 dimethylpyridine
24 dimethylpentan 3 one
24 dimethylpentane
24 dimethylphenol
24 dimethylpyridine
25 dimethylphenol
25 dimethylpyridine
25 dimethyltetrahydrofuran
26 dimethylaniline
26 dimethylnaphthalene
26 dimethylphenol
26 dimethylpyridine
2 bromo 2 methylpropane
2 bromopropane
2 butoxyethanol
2 chloro 111 trimethoxyethane
2 chloro 2 methylpropane
2 chloroaniline
2 chlorobutane
2 chlorophenol
2 chloropropane
2 chloropyridine
2 chlorotoluene
2 ethoxyethanol
2 ethylpyrazine
2 ethylpyridine
2 ethyltoluene
2 fluorophenol
2 iodophenol
2 iodopropane
2 isobutylpyrazine
2 methoxy 111 trimethoxyethane
2 methoxyaniline
2 methoxyethanamine
2 methoxyethanol
2 methoxyphenol
2 methyl but 2 ene
2 methylbut 2 ene
2 methylbuta 13 diene
2 methylbutan 1 ol

1-methylimidazole
1-methylpyrrole
1-methylcyclohexene
1-methylnaphthalene
naphthalen-1-ol
naphthalen-1-amine
1-nitrobutane
1-nitropentane
1-nitropropane
2,2,2-trifluoroethanol
2,2,4-trimethylpentane
2,2,5-trimethylhexane
2,2-dimethylbutane
2,2-dimethylpentane
neopentane
2,3,4-trimethylpentane
2,3-dimethylbuta-1,3-diene
2,3-dimethylbutane
2,3-dimethylnaphthalene
2,3-dimethylpentane
2,3-dimethylphenol
2,3-dimethylpyridine
2,4-dimethylpentan-3-one
2,4-dimethylpentane
2,4-dimethylphenol
2,4-dimethylpyridine
2,5-dimethylphenol
2,5-dimethylpyridine
2,5-dimethyltetrahydrofuran
2,6-dimethylaniline
2,6-dimethylnaphthalene
2,6-dimethylphenol
2,6-dimethylpyridine
2-bromo-2-methyl-propane
2-bromopropane
2-butoxyethanol
2-chloro-1,1,1-trimethoxy-ethane
2-chloro-2-methyl-propane
2-chloroaniline
2-chlorobutane
2-chlorophenol
2-chloropropane
2-chloropyridine
1-chloro-2-methyl-benzene
2-ethoxyethanol
2-ethylpyrazine
2-ethylpyridine
1-ethyl-2-methyl-benzene
2-fluorophenol
2-iodophenol
2-iodopropane
2-isobutylpyrazine
1,1,1,2-tetramethoxyethane
2-methoxyaniline
2-methoxyethanamine
2-methoxyethanol
2-methoxyphenol
2-methylbut-2-ene
2-methylbut-2-ene
isoprene
2-methylbutan-1-ol

11

2 methylbutan 2 ol
2 methylbutane
2 methylhexane
2 methylpent 1 ene
2 methylpentan 2 ol
2 methylpentan 3 ol
2 methylpentane
2 methylpropan 1 ol
2 methylpropan 2 ol
2 methylpropane
2 methylpropene
2 methylpyrazine
2 methylpyridine
2 methyltetrahydrofuran
2 methylthiophene
2 naphthol
2 naphthylamine
2 nitroaniline
2 nitrophenol
2 nitropropane
2 nitrotoluene
2 phenylethanol
2 propoxyethanol
333 trimethoxypropionitrile
33 dimethylbutan 2 one
33 dimethylpentane
34 dimethylphenol
34 dimethylpyridine
35 dimethylphenol
35 dimethylpyridine
3 acetylpyridine
3 chloroaniline
3 chlorophenol
3 chloroprop 1 ene
3 chloropyridine
3 cyanophenol
3 cyanopyridine
3 ethylphenol
3 ethylpyridine
3 formylpyridine
3 hydroxybenzaldehyde
3 methoxyaniline
3 methoxyphenol
3 methyl 1h indole
3 methyl but 1 ene
3 methylbut 1 ene
3 methylbutan 1 ol
3 methylbutan 2 one
3 methylbutanoic acid
3 methylheptane
3 methylhexane
3 methylpentane
3 methylpyridine
3 nitroaniline
3 nitrophenol
3 nitrotoluene
3 phenylpropanol
4 acetylpyridine
4 bromophenol
4 bromotoluene
4 chloro 3 methylphenol

2-methylbutan-2-ol
isopentane
2-methylhexane
2-methylpent-1-ene
2-methylpentan-2-ol
2-methylpentan-3-ol
isohexane
2-methylpropan-1-ol
2-methylpropan-2-ol
isobutane
2-methylprop-1-ene
2-methylpyrazine
2-methylpyridine
2-methyltetrahydrofuran
2-methylthiophene
naphthalen-2-ol
naphthalen-2-amine
2-nitroaniline
2-nitrophenol
2-nitropropane
1-methyl-2-nitro-benzene
2-phenylethanol
2-propoxyethanol
3,3,3-trimethoxypropanenitrile
3,3-dimethylbutan-2-one
3,3-dimethylpentane
3,4-dimethylphenol
3,4-dimethylpyridine
3,5-dimethylphenol
3,5-dimethylpyridine
1-(3-pyridyl)ethanone
3-chloroaniline
3-chlorophenol
3-chloroprop-1-ene
3-chloropyridine
3-hydroxybenzonitrile
pyridine-3-carbonitrile
3-ethylphenol
3-ethylpyridine
pyridine-3-carbaldehyde
3-hydroxybenzaldehyde
3-methoxyaniline
3-methoxyphenol
3-methyl-1H-indole
3-methylbut-1-ene
3-methylbut-1-ene
3-methylbutan-1-ol
3-methylbutan-2-one
3-methylbutanoic acid
3-methylheptane
3-methylhexane
3-methylpentane
3-methylpyridine
3-nitroaniline
3-nitrophenol
1-methyl-3-nitro-benzene
3-phenylpropan-1-ol
1-(4-pyridyl)ethanone
4-bromophenol
1-bromo-4-methyl-benzene
4-chloro-3-methyl-phenol

12

4 chloroaniline
4 chlorophenol
4 cyanophenol
4 cyanopyridine
4 ethylphenol
4 ethylpyridine
4 ethyltoluene
4 fluorophenol
4 formylpyridine
4 hydroxybenzaldehyde
4 isopropyltoluene
4 methoxyacetophenone
4 methoxyaniline
4 methyl 1h imidazole
4 methylacetophenone
4 methylbenzaldehyde
4 methylpentan 2 ol
4 methylpentan 2 one
4 methylpyridine
4 n propylphenol
4 nitroaniline
4 nitrophenol
4 tert butylphenol
E 12 dichloroethene
E but 2 enal
E hept 2 ene
E hex 2 enal
E oct 2 enal
NN dimethyl p methoxybenzamide
NN dimethyl p methylbenzamide
NN dimethyl p nitrobenzamide
NN dimethylaniline
NN dimethylbenzamide
NN dimethylformamide
N acetylpyrrolidine
N methyl N 222 trifluoroethyl aniline
N methylacetamide
N methylaniline
N methylmorpholine
N methylpiperazine
N methylpiperidine
Z 12 dichloroethene
Z pent 2 ene
acenaphthene
acetaldehyde
acetic acid
acetonitrile
acetophenone
alpha methylstyrene
ammonia
aniline
anisole
anthracene
azetidine
benzaldehyde
benzamide
benzene
benzonitrile
benzotrifluoride
benzyl alcohol
benzyl bromide

4-chloroaniline
4-chlorophenol
4-hydroxybenzonitrile
pyridine-4-carbonitrile
4-ethylphenol
4-ethylpyridine
1-ethyl-4-methyl-benzene
4-fluorophenol
pyridine-4-carbaldehyde
4-hydroxybenzaldehyde
1-isopropyl-4-methyl-benzene
1-(4-methoxyphenyl)ethanone
4-methoxyaniline
4-methyl-1H-imidazole
1-(p-tolyl)ethanone
4-methylbenzaldehyde
4-methylpentan-2-ol
4-methylpentan-2-one
4-methylpyridine
4-propylphenol
4-nitroaniline
4-nitrophenol
4-tert-butylphenol
1,2-dichloroethylene
but-2-enal
hept-2-ene
hex-2-enal
oct-2-enal
4-methoxy-N,N-dimethyl-benzamide
N,N,4-trimethylbenzamide
N,N-dimethyl-4-nitro-benzamide
N,N-dimethylaniline
N,N-dimethylbenzamide
N,N-dimethylformamide
1-pyrrolidin-1-ylethanone
N-methyl-N-(2,2,2-trifluoroethyl)aniline
N-methylacetamide
N-methylaniline
4-methylmorpholine
1-methylpiperazine
1-methylpiperidine
1,2-dichloroethylene
pent-2-ene
acenaphthene
acetaldehyde
acetic acid
acetonitrile
1-phenylethanone
isopropenylbenzene
ammonia
aniline
anisole
anthracene
azetidine
benzaldehyde
benzamide
benzene
benzonitrile
trifluoromethylbenzene
phenylmethanol
bromomethylbenzene

13

benzyl chloride
biphenyl
bis 2 chloroethyl ether
bromobenzene
bromoethane
bromomethane
bromotrifluoromethane
but 1 ene
but 1 yne
buta 13 diene
butan 1 ol
butan 2 ol
butanenitrile
butanoic acid
butanone
butyraldehyde
chlorobenzene
chlorodifluoromethane
chloroethane
chloroethylene
chlorofluoromethane
chloromethane
cis 12 dimethylcyclohexane
cyanobenzene
cyclohepta 135 triene
cycloheptanol
cyclohexane
cyclohexanol
cyclohexanone
cyclohexene
cyclohexylamine
cyclopentane
cyclopentanol
cyclopentanone
cyclopentene
cyclopropane
decan 1 ol
decan 2 one
di isopropyl sulfide
di n butyl ether
di n butylamine
di n propyl ether
di n propyl sulfide
di n propylamine
dibromomethane
dichloromethane
diethoxymethoxybenzene
diethyl disulfide
diethyl ether
diethyl malonate
diethyl succinate
diethyl sulfide
diethylamine
diiodomethane
diisopropyl ether
diisopropylamine
dimethoxymethane
dimethyl disulfide
dimethyl ether
dimethyl sulfate
dimethyl sulfide

chloromethylbenzene
biphenyl
1-chloro-2-(2-chloroethoxy)ethane
bromobenzene
bromoethane
bromomethane
bromo-trifluoro-methane
but-1-ene
but-1-yne
buta-1,3-diene
butan-1-ol
butan-2-ol
butanenitrile
butyric acid
butanal
butanal
chlorobenzene
chloro-difluoro-methane
chloroethane
chloroethylene
chloro-fluoro-methane
chloromethane
1,2-dimethylcyclohexane
benzonitrile
cyclohepta-1,3,5-triene
cycloheptanol
cyclohexane
cyclohexanol
cyclohexanone
cyclohexene
cyclohexanamine
cyclopentane
cyclopentanol
cyclopentanone
cyclopentene
cyclopropane
decan-1-ol
decan-2-one
2-isopropylsulfanylpropane
1-butoxybutane
N-butylbutan-1-amine
1-propoxypropane
1-propylsulfanylpropane
N-propylpropan-1-amine
dibromomethane
dichloromethane
diethoxymethoxybenzene
ethyldisulfanylethane
ethoxyethane
diethyl propanedioate
diethyl butanedioate
ethylsulfanylethane
N-ethylethanamine
diiodomethane
2-isopropoxypropane
N-isopropylpropan-2-amine
dimethoxymethane
methyldisulfanylmethane
methoxymethane
dimethyl sulfate
methylsulfanylmethane

14

dimethyl sulfone
dimethyl sulfoxide
dimethylamine
ethanamide
ethane
ethanethiol
ethanol
ethene
ethyl acetate
ethyl benzoate
ethyl butanoate
ethyl formate
ethyl hexanoate
ethyl pentanoate
ethyl phenyl ether
ethyl propanoate
ethylamine
ethylbenzene
fluorene
fluorobenzene
fluoromethane
formaldehyde
halothane
hept 1 ene
hept 1 yne
heptan 1 ol
heptan 2 one
heptan 4 one
heptanal
hex 1 ene
hex 1 yne
hexa 15 diene
hexafluoropropene
hexan 1 ol
hexan 2 one
hexan 3 ol
hexanal
hexanoic acid
hydrazine
hydrogen sulfide
imidazole
indane
iodobenzene
iodoethane
iodomethane
isoamyl acetate
isoamyl formate
isobutyl acetate
isobutyl formate
isobutyl isobutanoate
isobutylbenzene
isobutyraldehyde
isoflurane
isopropyl acetate
isopropyl formate
isopropylbenzene
m bis trifluoromethyl benzene
m cresol
m xylene
methane
methanesulfonyl chloride

methylsulfonylmethane
methylsulfinylmethane
N-methylmethanamine
acetamide
ethane
ethanethiol
ethanol
ethylene
ethyl acetate
ethyl benzoate
ethyl butanoate
ethyl formate
ethyl hexanoate
ethyl pentanoate
ethoxybenzene
ethyl propanoate
ethanamine
ethylbenzene
9H-fluorene
fluorobenzene
fluoromethane
formaldehyde
2-bromo-2-chloro-1,1,1-trifluoro-ethane
hept-1-ene
hept-1-yne
heptan-1-ol
heptan-2-one
heptan-4-one
heptanal
hex-1-ene
hex-1-yne
hexa-1,5-diene
1,1,2,3,3,3-hexafluoroprop-1-ene
hexan-1-ol
hexan-2-one
hexan-3-ol
hexanal
hexanoic acid
hydrazine
hydrogen sulfide
imidazole
indane
iodobenzene
iodoethane
iodomethane
isopentyl acetate
isopentyl formate
isobutyl acetate
isobutyl formate
isobutyl 2-methylpropanoate
isobutylbenzene
2-methylpropanal
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane
isopropyl acetate
isopropyl formate
cumene
1,2-bis(trifluoromethyl)benzene
m-cresol
m-xylene
methane
methanesulfonyl chloride

15

methanethiol
methanol
methoxyflurane
methyl acetate
methyl benzoate
methyl butanoate
methyl chloroacetate
methyl cyanoacetate
methyl cyclohexanecarboxylate
methyl cyclohexyl ketone
methyl cyclopropanecarboxylate
methyl cyclopropyl ketone
methyl ethyl ether
methyl ethyl sulfide
methyl formate
methyl hexanoate
methyl isopropyl ether
methyl methanesulfonate
methyl octanoate
methyl p methoxybenzoate
methyl p nitrobenzoate
methyl pentanoate
methyl propanoate
methyl propyl ether
methyl t butyl ether
methyl tert butyl ether
methyl trifluoroacetate
methyl trimethylacetate
methylamine
methylcyclohexane
methylcyclopentane
morpholine
n butane
n butanethiol
n butyl acetate
n butylacetamide
n butylamine
n butylbenzene
n decane
n heptane
n heptylamine
n hexane
n hexyl acetate
n hexylamine
n hexylbenzene
n nonane
n octane
n octylamine
n pentane
n pentyl acetate
n pentyl propanoate
n pentylamine
n pentylbenzene
n pentylcyclopentane
n propanethiol
n propyl acetate
n propyl butyrate
n propyl formate
n propyl propanoate
n propylamine
n propylbenzene

methanethiol
methanol
2,2-dichloro-1,1-difluoro-1-methoxy-ethane
methyl acetate
methyl benzoate
methyl butanoate
methyl 2-chloroacetate
methyl 2-cyanoacetate
methyl cyclohexanecarboxylate
1-cyclohexylethanone
methyl cyclopropanecarboxylate
1-cyclopropylethanone
methoxyethane
methylsulfanylethane
methyl formate
methyl hexanoate
2-methoxypropane
methyl methanesulfonate
methyl octanoate
methyl 4-methoxybenzoate
methyl 4-nitrobenzoate
methyl pentanoate
methyl propanoate
1-methoxypropane
2-methoxy-2-methyl-propane
2-methoxy-2-methyl-propane
methyl 2,2,2-trifluoroacetate
methyl 2,2-dimethylpropanoate
methanamine
methylcyclohexane
methylcyclopentane
morpholine
butane
butane-1-thiol
butyl acetate
hexanamide
butan-1-amine
butylbenzene
decane
heptane
heptan-1-amine
hexane
hexyl acetate
hexan-1-amine
hexylbenzene
nonane
octane
octan-1-amine
pentane
pentyl acetate
pentyl propanoate
pentan-1-amine
pentylbenzene
pentylcyclopentane
propane-1-thiol
propyl acetate
propyl butanoate
propyl formate
propyl propanoate
propan-1-amine
propylbenzene

16

n propylcyclopentane
naphthalene
nitrobenzene
nitroethane
nitromethane
non 1 ene
nonan 1 ol
nonan 2 one
nonan 5 one
nonanal
o cresol
o toluidine
o xylene
oct 1 ene
oct 1 yne
octan 1 ol
octan 2 one
octanal
p cresol
p dibromobenzene
p toluidine
p xylene
pent 1 ene
pent 1 yne
penta 14 diene
pentachloroethane
pentan 1 ol
pentan 2 ol
pentan 2 one
pentan 3 ol
pentan 3 one
pentanal
pentanenitrile
pentanoic acid
phenanthrene
phenol
phenyl formate
phenyl methyl sulfide
phenyl trifluoroethyl ether
piperazine
piperidine
prop 2 en 1 ol
propan 1 ol
propan 2 ol
propane
propanenitrile
propanoic acid
propanone
propene
propionaldehyde
propyne
pyrene
pyridine
pyrrole
pyrrolidine
quinoline
sec butylbenzene
styrene
teflurane
tert butylbenzene
tetrachloroethene

propylcyclopentane
naphthalene
nitrobenzene
1-nitroethane
nitromethane
non-1-ene
nonan-1-ol
nonan-2-one
nonan-5-one
nonanal
o-cresol
2-methylaniline
o-xylene
oct-1-ene
oct-1-yne
octan-1-ol
octan-2-one
octanal
p-cresol
1,4-dibromobenzene
4-methylaniline
p-xylene
pent-1-ene
pent-1-yne
penta-1,4-diene
1,1,1,2,2-pentachloroethane
pentan-1-ol
pentan-2-ol
pentan-2-one
pentan-3-ol
pentan-3-one
pentanal
pentanenitrile
pentanoic acid
phenanthrene
phenol
phenyl formate
methylsulfanylbenzene
1,2,2-trifluoroethoxybenzene
piperazine
piperidine
prop-2-en-1-ol
propan-1-ol
propan-2-ol
propane
propanenitrile
propionic acid
acetone
prop-1-ene
propanal
prop-1-yne
pyrene
pyridine
pyrrole
pyrrolidine
quinoline
sec-butylbenzene
styrene
2-bromo-1,1,1,2-tetrafluoro-ethane
tert-butylbenzene
1,1,2,2-tetrachloroethylene

17

tetrachloromethane
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
thiophenol
toluene
trans 14 dimethylcyclohexane
triacetyl glycerol
tribromomethane
trichloroethene
trichloromethane
triethyl phosphate
triethylamine
trimethoxy methane
trimethoxymethylbenzene
trimethyl phosphate
trimethylamine
undecan 2 one

carbon tetrachloride
tetrafluoromethane
tetrahydrofuran
tetrahydropyran
thiophene
benzenethiol
toluene
1,4-dimethylcyclohexane
3-acetyl-3,4-dihydroxy-4-(hydroxymethyl)hexane-2,5-dione
bromoform
1,1,2-trichloroethylene
chloroform
triethyl phosphate
N,N-diethylethanamine
trimethoxymethane
trimethoxymethylbenzene
trimethyl phosphate
N,N-dimethylmethanamine
undecan-2-one

Table 4 shows mean solvent accessible surface areas and volumes from simulations of the molecules in the test set.
TABLE 4:: Solvent accessible surface areas and volumes (angstrom units).
SASA

SAV

193.6 ± 0.1
274.7 ± 0.4
240.9 ± 0.1
217.4 ± 0.1
300.3 ± 0.2
220.0 ± 0.1
248.8 ± 0.1
82.5 ± 0.0
211.5 ± 0.1
222.3 ± 0.1
232.2 ± 0.2
206.2 ± 0.1
231.6 ± 0.1
312.0 ± 0.3
199.3 ± 0.1
223.6 ± 0.2
247.3 ± 0.2
159.2 ± 0.1
156.7 ± 0.1
252.6 ± 0.2
257.4 ± 0.2
156.0 ± 0.1
215.6 ± 0.1
277.9 ± 0.3
237.8 ± 0.1
215.2 ± 0.1
202.9 ± 0.1
129.7 ± 0.1
263.5 ± 0.2
105.7 ± 0.0
233.4 ± 0.1
203.2 ± 0.1
233.9 ± 0.1
211.5 ± 0.1
195.9 ± 0.1
238.1 ± 0.1
208.4 ± 0.1

234.8 ± 0.1
364.6 ± 0.2
307.3 ± 0.2
272.0 ± 0.1
396.7 ± 0.2
279.0 ± 0.1
323.5 ± 0.1
69.6 ± 0.0
266.0 ± 0.1
283.1 ± 0.1
286.4 ± 0.1
253.8 ± 0.1
294.2 ± 0.1
408.3 ± 0.2
242.0 ± 0.1
284.9 ± 0.2
324.3 ± 0.2
179.7 ± 0.1
173.7 ± 0.1
321.3 ± 0.1
343.8 ± 0.2
174.7 ± 0.1
266.4 ± 0.1
359.0 ± 0.2
306.3 ± 0.1
264.8 ± 0.1
247.7 ± 0.1
136.5 ± 0.1
349.0 ± 0.2
102.2 ± 0.0
287.8 ± 0.1
247.4 ± 0.1
300.3 ± 0.2
265.9 ± 0.1
232.4 ± 0.1
302.4 ± 0.1
255.7 ± 0.1
18

259.0 ± 0.2
190.3 ± 0.1
200.6 ± 0.1
214.9 ± 0.1
220.5 ± 0.1
190.8 ± 0.1
233.3 ± 0.2
188.8 ± 0.1
289.1 ± 0.2
275.8 ± 0.1
188.3 ± 0.1
265.2 ± 0.1
192.9 ± 0.1
233.7 ± 0.1
267.1 ± 0.2
145.0 ± 0.1
250.6 ± 0.2
237.7 ± 0.1
249.6 ± 0.2
191.2 ± 0.1
318.8 ± 0.1
295.7 ± 0.2
133.6 ± 0.1
189.0 ± 0.1
246.0 ± 0.2
271.7 ± 0.2
247.6 ± 0.2
257.6 ± 0.3
289.7 ± 0.2
199.6 ± 0.1
287.5 ± 0.2
283.9 ± 0.3
295.1 ± 0.2
288.4 ± 0.3
196.6 ± 0.1
248.2 ± 0.2
198.0 ± 0.1
148.0 ± 0.1
190.5 ± 0.1
271.0 ± 0.2
305.4 ± 0.3
233.2 ± 0.2
273.8 ± 0.3
237.6 ± 0.1
215.4 ± 0.1
175.3 ± 0.1
214.1 ± 0.1
169.3 ± 0.1
257.4 ± 0.2
262.3 ± 0.2
258.4 ± 0.2
191.8 ± 0.1
172.4 ± 0.1
247.6 ± 0.1
257.0 ± 0.1
217.8 ± 0.1
278.9 ± 0.6
187.7 ± 0.1
228.2 ± 0.2
204.7 ± 0.1
336.9 ± 0.5

338.9 ± 0.1
225.6 ± 0.1
247.3 ± 0.1
266.2 ± 0.1
273.3 ± 0.1
228.6 ± 0.1
298.2 ± 0.2
219.5 ± 0.1
400.0 ± 0.2
376.3 ± 0.2
224.7 ± 0.1
353.9 ± 0.1
230.7 ± 0.1
298.6 ± 0.2
358.4 ± 0.2
156.9 ± 0.1
326.5 ± 0.2
306.6 ± 0.1
321.6 ± 0.1
226.5 ± 0.1
449.5 ± 0.2
401.0 ± 0.2
141.8 ± 0.1
222.1 ± 0.1
328.1 ± 0.2
361.8 ± 0.2
322.3 ± 0.2
324.8 ± 0.2
396.3 ± 0.2
238.7 ± 0.1
371.1 ± 0.2
367.2 ± 0.2
400.4 ± 0.2
386.5 ± 0.2
244.4 ± 0.1
319.6 ± 0.2
233.6 ± 0.1
157.9 ± 0.1
224.7 ± 0.1
371.6 ± 0.2
433.9 ± 0.3
287.6 ± 0.1
343.9 ± 0.2
303.9 ± 0.1
258.4 ± 0.1
201.7 ± 0.1
266.7 ± 0.1
194.0 ± 0.1
325.0 ± 0.1
335.1 ± 0.1
330.1 ± 0.1
234.6 ± 0.1
198.1 ± 0.1
326.7 ± 0.1
333.6 ± 0.1
274.3 ± 0.1
356.0 ± 0.3
221.0 ± 0.1
283.0 ± 0.1
255.8 ± 0.2
460.8 ± 0.2

19

296.9 ± 0.2
151.1 ± 0.1
207.3 ± 0.1
236.8 ± 0.1
262.7 ± 0.3
258.4 ± 0.2
252.9 ± 0.2
215.3 ± 0.3
261.5 ± 0.2
277.9 ± 0.2
118.0 ± 0.0
239.9 ± 0.2
269.1 ± 0.1
173.6 ± 0.1
249.4 ± 0.3
228.6 ± 0.1
199.7 ± 0.1
187.0 ± 0.1
244.8 ± 0.1
273.7 ± 0.2
260.6 ± 0.2
212.4 ± 0.1
275.5 ± 0.2
223.5 ± 0.2
233.4 ± 0.2
320.2 ± 0.2
218.2 ± 0.1
193.6 ± 0.1
237.6 ± 0.1
212.5 ± 0.1
169.9 ± 0.1
362.5 ± 0.3
281.7 ± 0.7
232.7 ± 0.2
163.3 ± 0.1
302.0 ± 0.3
215.3 ± 0.1
154.1 ± 0.1
259.2 ± 0.2
250.1 ± 0.2
307.3 ± 0.4
195.1 ± 0.1
239.0 ± 0.1
166.4 ± 0.1
233.1 ± 0.1
202.4 ± 0.1
268.1 ± 0.2
242.5 ± 0.1
229.0 ± 0.1
234.9 ± 0.1
254.9 ± 0.2
264.8 ± 0.2
282.4 ± 0.3
257.2 ± 0.1
293.5 ± 0.1
245.4 ± 0.2
274.5 ± 0.2
266.2 ± 0.2
237.6 ± 0.1
215.6 ± 0.2
265.0 ± 0.2

415.9 ± 0.2
165.9 ± 0.1
257.1 ± 0.1
303.9 ± 0.1
337.3 ± 0.1
329.3 ± 0.1
327.4 ± 0.2
263.6 ± 0.1
346.8 ± 0.2
357.8 ± 0.2
117.9 ± 0.0
301.0 ± 0.1
358.3 ± 0.1
196.4 ± 0.1
313.7 ± 0.2
290.6 ± 0.2
239.9 ± 0.1
228.9 ± 0.1
314.9 ± 0.2
359.8 ± 0.1
329.1 ± 0.1
269.7 ± 0.1
361.9 ± 0.1
284.7 ± 0.2
300.4 ± 0.2
445.1 ± 0.2
275.7 ± 0.2
227.0 ± 0.1
304.0 ± 0.1
264.5 ± 0.1
194.5 ± 0.1
494.9 ± 0.2
381.6 ± 0.2
297.8 ± 0.2
183.8 ± 0.1
392.1 ± 0.2
271.3 ± 0.1
171.1 ± 0.1
337.3 ± 0.2
326.0 ± 0.2
400.5 ± 0.2
242.0 ± 0.1
306.3 ± 0.2
189.0 ± 0.1
298.9 ± 0.1
241.6 ± 0.1
340.3 ± 0.1
323.1 ± 0.1
292.7 ± 0.2
302.5 ± 0.1
326.7 ± 0.1
338.3 ± 0.2
362.0 ± 0.2
342.5 ± 0.1
393.1 ± 0.1
322.7 ± 0.2
381.7 ± 0.2
344.0 ± 0.1
302.5 ± 0.1
268.0 ± 0.1
333.4 ± 0.1

20

186.2 ± 0.1
215.0 ± 0.1
184.4 ± 0.1
225.0 ± 0.1
224.8 ± 0.3
140.6 ± 0.1
289.8 ± 0.3
200.9 ± 0.1
294.6 ± 0.2
344.1 ± 0.4
221.5 ± 0.1
243.8 ± 0.2
212.9 ± 0.1
215.0 ± 0.1
211.8 ± 0.2
305.2 ± 0.3
241.4 ± 0.2
264.4 ± 0.2
236.8 ± 0.1
259.8 ± 0.1
174.8 ± 0.1
287.5 ± 0.4
205.9 ± 0.1
191.7 ± 0.1
323.9 ± 0.2
307.3 ± 0.7
204.3 ± 0.1
222.3 ± 0.1
219.8 ± 0.1
171.6 ± 0.1
166.1 ± 0.1
216.5 ± 0.1
185.4 ± 0.1
276.7 ± 0.1
229.5 ± 0.2
207.1 ± 0.1
225.4 ± 0.1
181.5 ± 0.1
257.6 ± 0.2
255.3 ± 0.1
204.9 ± 0.1
176.4 ± 0.1
222.7 ± 0.2
222.0 ± 0.2
214.6 ± 0.1
113.8 ± 0.0
227.1 ± 0.2
188.1 ± 0.1
166.6 ± 0.1
230.7 ± 0.1
201.4 ± 0.1
233.5 ± 0.1
209.2 ± 0.1
258.9 ± 0.2
230.3 ± 0.1
307.9 ± 0.2
158.9 ± 0.1
265.5 ± 0.1
204.0 ± 0.2
192.3 ± 0.2
248.6 ± 0.2

227.9 ± 0.1
263.6 ± 0.1
216.5 ± 0.1
288.7 ± 0.2
280.2 ± 0.2
150.9 ± 0.1
376.1 ± 0.2
245.9 ± 0.1
382.0 ± 0.2
456.9 ± 0.2
275.7 ± 0.1
319.8 ± 0.2
256.2 ± 0.1
270.6 ± 0.1
262.3 ± 0.1
395.4 ± 0.2
320.6 ± 0.2
349.3 ± 0.2
303.5 ± 0.1
346.5 ± 0.2
196.7 ± 0.1
371.3 ± 0.2
245.5 ± 0.1
225.2 ± 0.1
442.0 ± 0.2
399.6 ± 0.4
243.1 ± 0.1
275.7 ± 0.1
275.8 ± 0.1
202.3 ± 0.1
188.7 ± 0.1
267.5 ± 0.1
215.0 ± 0.1
365.3 ± 0.1
286.2 ± 0.1
260.2 ± 0.1
289.5 ± 0.2
210.4 ± 0.1
324.5 ± 0.1
334.1 ± 0.1
251.6 ± 0.1
210.3 ± 0.1
273.3 ± 0.1
270.6 ± 0.1
258.2 ± 0.1
112.7 ± 0.0
284.5 ± 0.1
229.0 ± 0.1
189.3 ± 0.1
294.9 ± 0.2
248.4 ± 0.1
291.7 ± 0.1
264.4 ± 0.1
350.4 ± 0.2
292.9 ± 0.1
419.6 ± 0.2
175.6 ± 0.1
353.7 ± 0.1
246.0 ± 0.1
230.4 ± 0.1
326.8 ± 0.2

21

218.1 ± 0.1
181.1 ± 0.1
319.4 ± 0.2
215.4 ± 0.2
241.2 ± 0.1
295.4 ± 0.2
190.8 ± 0.1
138.3 ± 0.1
265.3 ± 0.2
231.9 ± 0.1
215.2 ± 0.1
212.5 ± 0.2
305.1 ± 0.2
208.8 ± 0.1
218.2 ± 0.1
231.2 ± 0.1
183.9 ± 0.1
185.7 ± 0.1
250.2 ± 0.1
237.7 ± 0.2
141.1 ± 0.1
239.9 ± 0.2
266.9 ± 0.1
247.8 ± 0.2
119.7 ± 0.0
339.7 ± 0.5
167.5 ± 0.1
247.3 ± 0.1
141.0 ± 0.1
279.8 ± 0.1
195.9 ± 0.1
231.5 ± 0.1
260.4 ± 0.2
260.2 ± 0.2
239.3 ± 0.1
195.3 ± 0.1
240.2 ± 0.3
163.5 ± 0.1
219.4 ± 0.1
121.1 ± 0.1
212.7 ± 0.1
250.7 ± 0.1
143.5 ± 0.0
204.6 ± 0.1
213.0 ± 0.1
204.9 ± 0.1
204.9 ± 0.1
148.5 ± 0.1
219.4 ± 0.1
208.8 ± 0.1
237.8 ± 0.7
250.5 ± 0.1
230.0 ± 0.1
226.9 ± 0.2
191.7 ± 0.1
237.4 ± 0.1
214.9 ± 0.2
315.0 ± 0.3
234.8 ± 0.1
200.1 ± 0.1
197.7 ± 0.1

274.6 ± 0.1
219.4 ± 0.1
433.6 ± 0.2
263.1 ± 0.1
307.6 ± 0.2
408.6 ± 0.3
227.7 ± 0.1
147.9 ± 0.0
349.7 ± 0.2
300.0 ± 0.1
272.0 ± 0.1
258.5 ± 0.1
399.4 ± 0.2
257.3 ± 0.1
270.3 ± 0.1
295.5 ± 0.1
224.0 ± 0.1
218.6 ± 0.1
323.4 ± 0.1
296.0 ± 0.1
151.5 ± 0.1
295.7 ± 0.1
338.5 ± 0.1
308.6 ± 0.1
120.9 ± 0.0
451.1 ± 0.3
187.8 ± 0.1
314.9 ± 0.1
149.8 ± 0.1
355.8 ± 0.1
229.4 ± 0.1
286.3 ± 0.1
352.9 ± 0.2
351.0 ± 0.2
309.7 ± 0.1
233.9 ± 0.1
301.2 ± 0.2
185.6 ± 0.1
283.0 ± 0.1
121.9 ± 0.0
261.8 ± 0.1
328.7 ± 0.2
156.3 ± 0.0
248.8 ± 0.1
261.7 ± 0.1
256.8 ± 0.1
247.9 ± 0.1
165.7 ± 0.1
265.6 ± 0.1
250.3 ± 0.1
302.3 ± 0.1
326.5 ± 0.2
289.3 ± 0.1
290.4 ± 0.2
225.8 ± 0.1
306.0 ± 0.1
263.3 ± 0.1
413.6 ± 0.2
302.5 ± 0.1
242.7 ± 0.1
235.8 ± 0.1

22

244.5 ± 0.1
257.9 ± 0.3
227.9 ± 0.1
279.3 ± 0.2
152.8 ± 0.1
207.1 ± 0.1
211.1 ± 0.1
293.3 ± 0.2
262.7 ± 0.2
274.5 ± 0.5
256.0 ± 0.1
178.1 ± 0.1
241.9 ± 0.1
204.0 ± 0.1
208.2 ± 0.1
240.9 ± 0.2
248.0 ± 0.1
150.5 ± 0.1
245.2 ± 0.1
249.2 ± 0.2
250.2 ± 0.2
253.0 ± 0.2
178.1 ± 0.1
234.8 ± 0.2
178.0 ± 0.1
199.7 ± 0.1
245.1 ± 0.2
153.3 ± 0.1
327.4 ± 0.2
242.6 ± 0.1
294.7 ± 0.2
313.2 ± 0.4
247.4 ± 0.2
248.1 ± 0.1
290.1 ± 0.4
216.4 ± 0.1
252.0 ± 0.4
294.9 ± 0.2
218.3 ± 0.1
290.2 ± 0.2
190.1 ± 0.1
177.6 ± 0.1
304.5 ± 0.2
244.0 ± 0.1
167.9 ± 0.1
297.4 ± 0.2
269.3 ± 0.2
210.0 ± 0.1
191.5 ± 0.1
236.7 ± 0.1
290.2 ± 0.3
256.2 ± 0.1
243.8 ± 0.1
307.9 ± 0.3
224.8 ± 0.1
305.9 ± 0.6
163.2 ± 0.1
175.0 ± 0.1
242.6 ± 0.1
248.7 ± 0.1
217.4 ± 0.1

317.0 ± 0.2
324.9 ± 0.1
291.6 ± 0.1
361.1 ± 0.2
168.0 ± 0.1
249.4 ± 0.1
271.4 ± 0.1
407.7 ± 0.2
333.7 ± 0.2
364.2 ± 0.2
320.9 ± 0.1
207.3 ± 0.1
312.1 ± 0.1
249.3 ± 0.1
249.8 ± 0.1
312.7 ± 0.2
317.8 ± 0.1
164.0 ± 0.1
315.4 ± 0.1
318.9 ± 0.1
337.3 ± 0.2
317.7 ± 0.1
208.0 ± 0.1
297.3 ± 0.2
208.1 ± 0.1
245.8 ± 0.1
320.5 ± 0.2
167.7 ± 0.1
426.4 ± 0.2
305.9 ± 0.1
406.9 ± 0.2
424.0 ± 0.2
323.8 ± 0.2
318.5 ± 0.1
380.4 ± 0.2
263.0 ± 0.1
324.9 ± 0.1
408.2 ± 0.3
273.0 ± 0.1
387.0 ± 0.2
224.7 ± 0.1
204.2 ± 0.1
404.9 ± 0.2
318.2 ± 0.1
191.7 ± 0.1
385.8 ± 0.2
357.2 ± 0.2
264.3 ± 0.1
223.4 ± 0.1
303.3 ± 0.1
376.1 ± 0.2
338.9 ± 0.2
315.0 ± 0.1
435.4 ± 0.3
291.0 ± 0.1
399.1 ± 0.3
183.5 ± 0.1
199.1 ± 0.1
317.6 ± 0.1
325.8 ± 0.2
271.9 ± 0.1

23

247.5 ± 0.1
229.5 ± 0.1
255.4 ± 0.3
246.8 ± 0.1
194.1 ± 0.1
166.9 ± 0.1
137.5 ± 0.1
238.7 ± 0.1
321.2 ± 1.2
217.2 ± 0.3
233.5 ± 0.2
240.2 ± 0.1
333.6 ± 0.3
221.2 ± 0.1
187.4 ± 0.1
232.4 ± 0.2
226.7 ± 0.2
223.8 ± 0.1
182.6 ± 0.1
158.5 ± 0.1
305.6 ± 0.2
269.7 ± 0.2
247.9 ± 0.1
308.6 ± 0.3
251.2 ± 0.2
247.8 ± 0.1
113.6 ± 0.0
184.0 ± 0.1
240.0 ± 0.2
205.4 ± 0.1
207.6 ± 0.1
185.3 ± 0.1
197.2 ± 0.1
190.4 ± 0.1
220.6 ± 0.1
282.7 ± 0.4
283.4 ± 0.2
282.7 ± 0.3
185.0 ± 0.1
223.0 ± 0.1
147.7 ± 0.1
187.5 ± 0.1
304.3 ± 0.4
272.5 ± 0.3
244.3 ± 0.2
273.4 ± 0.3
256.3 ± 0.2
217.2 ± 0.1
235.8 ± 0.1
277.4 ± 0.1
263.9 ± 0.2
236.1 ± 0.1
318.7 ± 0.4
249.4 ± 0.2
232.6 ± 0.1
229.9 ± 0.1
260.7 ± 0.2
156.1 ± 0.1
254.6 ± 0.2
228.8 ± 0.2
214.5 ± 0.1

314.0 ± 0.1
300.5 ± 0.1
324.3 ± 0.2
321.1 ± 0.1
233.4 ± 0.1
188.3 ± 0.1
145.4 ± 0.0
304.3 ± 0.2
427.3 ± 0.6
267.9 ± 0.2
299.2 ± 0.2
312.5 ± 0.2
442.1 ± 0.2
266.6 ± 0.1
222.4 ± 0.1
286.8 ± 0.1
289.7 ± 0.2
284.7 ± 0.1
212.1 ± 0.1
177.1 ± 0.1
409.4 ± 0.2
344.5 ± 0.2
317.4 ± 0.1
404.6 ± 0.2
326.7 ± 0.2
321.0 ± 0.1
113.6 ± 0.0
217.0 ± 0.1
302.2 ± 0.1
254.3 ± 0.1
252.0 ± 0.1
220.0 ± 0.1
236.6 ± 0.1
227.3 ± 0.1
281.3 ± 0.1
362.4 ± 0.2
382.4 ± 0.2
362.6 ± 0.2
217.9 ± 0.1
286.7 ± 0.1
160.7 ± 0.1
221.6 ± 0.1
393.5 ± 0.2
348.3 ± 0.2
306.7 ± 0.1
362.8 ± 0.2
340.5 ± 0.2
268.0 ± 0.1
303.0 ± 0.1
368.1 ± 0.1
345.1 ± 0.2
300.3 ± 0.1
464.5 ± 0.4
325.7 ± 0.2
297.7 ± 0.2
296.0 ± 0.2
346.8 ± 0.2
172.2 ± 0.1
338.4 ± 0.2
284.6 ± 0.1
259.5 ± 0.1

24

287.2 ± 0.3
192.5 ± 0.1
249.3 ± 0.1
299.0 ± 0.3
159.9 ± 0.1
107.1 ± 0.1
186.2 ± 0.1
242.9 ± 0.1
255.3 ± 0.2
242.5 ± 0.1
228.6 ± 0.1
291.1 ± 0.2
186.5 ± 0.1
312.8 ± 0.4
238.5 ± 0.1
189.7 ± 0.1
201.1 ± 0.1
254.5 ± 0.3
228.2 ± 0.1
165.3 ± 0.1
179.9 ± 0.1
244.5 ± 0.2
218.5 ± 0.1
241.6 ± 0.2
241.1 ± 0.1
216.6 ± 0.2
238.1 ± 0.2
219.7 ± 0.2
284.5 ± 0.2
332.7 ± 0.3
252.2 ± 0.2
209.2 ± 0.2
203.0 ± 0.1
190.7 ± 0.1
212.6 ± 0.1
212.3 ± 0.2
237.3 ± 0.2
319.5 ± 0.3
202.7 ± 0.1
151.1 ± 0.1
190.6 ± 0.1
214.2 ± 0.1
291.9 ± 0.2
199.4 ± 0.1
236.6 ± 0.2
286.0 ± 0.1
249.6 ± 0.2
239.9 ± 0.1
198.0 ± 0.1
289.1 ± 0.2
224.6 ± 0.1
159.8 ± 0.1
166.0 ± 0.1
237.2 ± 0.2
217.4 ± 0.1
253.3 ± 0.2
216.9 ± 0.1
190.8 ± 0.1
248.8 ± 0.2
223.7 ± 0.1
247.4 ± 0.2

372.5 ± 0.1
239.2 ± 0.2
310.9 ± 0.1
411.2 ± 0.3
182.9 ± 0.1
99.1 ± 0.0
221.4 ± 0.1
312.3 ± 0.1
323.1 ± 0.1
315.1 ± 0.1
293.8 ± 0.1
375.6 ± 0.2
220.2 ± 0.1
412.6 ± 0.2
304.0 ± 0.2
223.0 ± 0.1
246.0 ± 0.1
323.8 ± 0.2
288.1 ± 0.1
191.0 ± 0.1
211.3 ± 0.1
316.1 ± 0.2
268.7 ± 0.1
300.8 ± 0.1
313.6 ± 0.1
275.9 ± 0.2
296.6 ± 0.1
269.4 ± 0.1
383.1 ± 0.2
437.4 ± 0.2
317.5 ± 0.2
254.8 ± 0.1
247.3 ± 0.1
226.5 ± 0.1
271.9 ± 0.1
259.9 ± 0.1
297.4 ± 0.1
419.4 ± 0.2
245.5 ± 0.1
165.4 ± 0.1
226.3 ± 0.1
270.4 ± 0.1
406.1 ± 0.2
250.5 ± 0.1
307.1 ± 0.2
390.1 ± 0.2
326.6 ± 0.2
310.4 ± 0.1
242.9 ± 0.1
383.0 ± 0.2
284.3 ± 0.1
179.8 ± 0.1
189.1 ± 0.1
309.9 ± 0.2
274.6 ± 0.2
320.5 ± 0.2
274.6 ± 0.1
228.9 ± 0.1
323.5 ± 0.2
283.7 ± 0.1
310.7 ± 0.1

25

233.7 ± 0.2
226.9 ± 0.1
281.2 ± 0.4
191.2 ± 0.1
183.2 ± 0.1
314.4 ± 0.5
191.8 ± 0.1
299.4 ± 0.3
248.8 ± 0.1
179.3 ± 0.1
265.3 ± 0.3
278.0 ± 0.2
306.9 ± 0.2
285.5 ± 0.2
194.8 ± 0.1
190.1 ± 0.1
212.0 ± 0.1
168.3 ± 0.1
249.3 ± 0.2
179.8 ± 0.1
364.5 ± 0.8
202.5 ± 0.1
241.1 ± 0.2
281.3 ± 0.2
199.6 ± 0.1
222.9 ± 0.2
233.1 ± 0.1
201.9 ± 0.1
170.1 ± 0.1
226.4 ± 0.2
262.7 ± 0.2
181.9 ± 0.1
240.5 ± 0.1
225.0 ± 0.2
232.8 ± 0.1
177.9 ± 0.1
216.1 ± 0.1
255.4 ± 0.1
232.4 ± 0.1
194.2 ± 0.1

299.5 ± 0.2
289.8 ± 0.1
361.8 ± 0.2
233.4 ± 0.1
212.1 ± 0.1
413.2 ± 0.2
229.9 ± 0.1
394.9 ± 0.2
327.2 ± 0.1
208.5 ± 0.1
338.9 ± 0.2
363.1 ± 0.2
423.2 ± 0.2
379.9 ± 0.2
232.0 ± 0.1
232.0 ± 0.1
266.2 ± 0.1
193.6 ± 0.1
325.5 ± 0.2
211.2 ± 0.1
488.5 ± 0.5
252.7 ± 0.1
312.9 ± 0.2
381.4 ± 0.2
238.0 ± 0.1
285.0 ± 0.2
300.9 ± 0.1
254.9 ± 0.1
196.5 ± 0.1
291.0 ± 0.2
354.3 ± 0.2
215.3 ± 0.1
314.9 ± 0.2
276.6 ± 0.1
298.3 ± 0.1
212.6 ± 0.1
271.7 ± 0.1
337.2 ± 0.1
297.0 ± 0.2
238.6 ± 0.1

Input mol2 files with partial charges are available as a separate file in the supporting information, as are AMBER formatted parameter and
coordinate files.
Table 5 shows the application of Student’s t-test to comparing the calculated and experimental means by each functional group. For almost
every functional group, the test indicates that the means are significantly different. This is not surprising since we observed a mean error of
0.676±0.002 kcal/mol – solutes systematically prefer the gas phase too much relative to experiment.

26

Functional group
acid
alcohol
aldehyde
alkanes
alkene
alkyl bromide
alkyl chloride
alkyl iodide
alkyne
amine
aromatic compound
aryl chloride
carbonitrile
cyclic hydrocarbon
ester
ether
halogen derivative
heterocyclic compound
hypervalent S
ketone
nitro compound
other
phenol or hydroxyhetarene
thiol

Number
73
38
20
28
35
17
31
9
6
44
170
20
12
8
8
42
22
48
5
25
17
29
33
5

Significance
0.02
2e-09
0.6
0.0001
3e-16
3e-07
7e-09
0.0001
0.0008
0.0002
1e-10
1e-08
2e-05
0.06
1
3e-09
0.07
1e-10
0.1
0.8
0.0002
0.09
6e-08
0.0002

t-value
2.47
-7.81
0.53
-4.43
-14.67
-8.33
-7.96
-7.10
-7.17
-4.01
-6.86
-9.58
-7.11
-2.26
-0.04
-7.58
-1.91
-8.28
2.09
-0.25
-4.91
-1.74
-7.00
-12.40

Mean error
-0.34
1.29
-0.07
0.31
1.07
1.50
1.09
0.86
0.49
0.55
0.55
1.04
1.63
0.21
0.02
1.01
0.73
1.02
-1.50
0.05
1.13
0.55
1.16
0.89

30

Dispersive component (kcal/mol)

Dispersive component (kcal/mol)

TABLE 5: Statistics from applying Student’s t test to the difference between the calculated and experimental means by funcational group.
Shown are the number of compounds in each functional group, the calculated t value, the computed significance (probability that t could be
this large or larger by chance) and the mean error for this group (in kcal/mol).

25

20

15

10

5

0

0

100

200

300

400
 

500

600

0

-5

-10

-15

-20

-25

3

0

100

200

300

400
 

Volume (A )

500

600

3

Volume (A )

(a) Repulsive part of nonpolar component versus volume

(b) Attractive part of nonpolar component versus volume

Figure 1. Repulsive and attractive parts of the nonpolar component versus volume. Shown are the repulsive (a) and attractive (b) parts
of the nonpolar component, as calculated using the WCA separation, plotted versus the solvent accessible volume for solutes in the test set.
Similar plots comparing the repulsive and attractive components to surface area are given in the main text.

27


